7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide

C39H45ClN2O6S — CID 166847439

IUPAC7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2CO)CCCCc2cc(Cl)ccc2CO3)cc1
InChIInChI=1S/C39H45ClN2O6S/c1-46-35-14-6-28(7-15-35)23-42(24-29-8-16-36(47-2)17-9-29)49(44,45)37-18-19-39-38(22-37)41(25-31-10-11-32(31)26-43)20-4-3-5-30-21-34(40)13-12-33(30)27-48-39/h6-9,12-19,21-22,31-32,43H,3-5,10-11,20,23-27H2,1-2H3/t31-,32-/m0/s1
InChIKeyHEQGCNPOTALVOQ-ACHIHNKUSA-N
MW705.32 g/mol
LogP7.49
Rot. Bonds11

About 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide

7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide (PubChem CID 166847439) has the molecular formula C39H45ClN2O6S and a molecular weight of 705.32 g/mol. Its IUPAC name is 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide.

Molecular Properties

Compound Name7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
PubChem CID166847439
Molecular FormulaC39H45ClN2O6S
Molecular Weight705.32 g/mol
Exact Mass704.27
IUPAC Name7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2CO)CCCCc2cc(Cl)ccc2CO3)cc1
InChIInChI=1S/C39H45ClN2O6S/c1-46-35-14-6-28(7-15-35)23-42(24-29-8-16-36(47-2)17-9-29)49(44,45)37-18-19-39-38(22-37)41(25-31-10-11-32(31)26-43)20-4-3-5-30-21-34(40)13-12-33(30)27-48-39/h6-9,12-19,21-22,31-32,43H,3-5,10-11,20,23-27H2,1-2H3/t31-,32-/m0/s1
InChIKeyHEQGCNPOTALVOQ-ACHIHNKUSA-N
XLogP7.49
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.32
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide with MolForge

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Related Compounds

(4S)-7-chloro-5'-[[(1R,2R)-2-[(1R)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
CID 146595697
7-chloro-14-[[(1R,2R)-2-(prop-2-enoxymethyl)cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide
CID 146599975
(4S)-5'-[[(1R,2R)-2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]cyclobutyl]methyl]-7-chloro-N,N-bis[(4-methoxyphenyl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-sulfonamide
CID 146545266
N-[[7-chloro-14-[(1-sulfanylpyrrolidin-3-yl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]sulfonyl]carbamoyl iodide
CID 146599909
N-[[7-chloro-14-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-(2-methylpropanoylamino)-oxo-λ6-sulfanylidene]-2-methyl-2-prop-2-enoxypropanamide
CID 166799811
(4S)-7-chloro-5'-[[(1R,2R)-2-[[(4-methoxyphenyl)methyl-(4-sulfamoylbutanoyl)amino]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 166665978
4-O-tert-butyl 1-O-methyl (2R)-2-[7-chloro-14-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-17-yl]-2-hydroxybutanedioate
CID 163527537
7-chloro-14-[[(1R,2R)-2-[(S)-hydroxy-[(2S)-2-(3-sulfamoylpropyl)cyclopropyl]methyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 174041830
tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3S)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 168858389
tert-butyl (4S)-5'-[[(1R,2R)-2-[(R)-[(3R)-3-[1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-methylpropan-2-yl]cyclobuten-1-yl]-hydroxymethyl]cyclobutyl]methyl]-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 168858379
7-chloro-N-[[(2R)-2-hydroxy-3-methoxypropyl]-[(2S)-pent-4-en-2-yl]sulfamoyl]-14-[[(1R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxamide
CID 166674612
methyl 7-chloro-14-[[(1S,2R)-2-[(Z,1R)-1-hydroxy-3-[(1S,2S,3R)-2-methyl-3-pyrimidin-2-ylsulfonylcyclohexyl]prop-2-enyl]cyclobutyl]methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylate
CID 166674226

Frequently Asked Questions

What is the IUPAC name of 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide?
The IUPAC name of 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide (CID 166847439) is 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide.
What is the SMILES notation for 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide?
The canonical SMILES for 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2CO)CCCCc2cc(Cl)ccc2CO3)cc1.
What is the InChIKey of 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide?
The InChIKey is HEQGCNPOTALVOQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C39H45ClN2O6S/c1-46-35-14-6-28(7-15-35)23-42(24-29-8-16-36(47-2)17-9-29)49(44,45)37-18-19-39-38(22-37)41(25-31-10-11-32(31)26-43)20-4-3-5-30-21-34(40)13-12-33(30)27-48-39/h6-9,12-19,21-22,31-32,43H,3-5,10-11,20,23-27H2,1-2H3/t31-,32-/m0/s1.
What are the key properties of 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide?
7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide has a molecular weight of 705.32 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-14-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-sulfonamide is sourced from PubChem (CID 166847439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).