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

C23H27ClIN3O4S2 — CID 146599909

IUPACN-[[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
SMILESO=C(I)NS(=O)(=O)c1ccc2c(c1)N(CC1CCN(S)C1)CCCCc1cc(Cl)ccc1CO2
InChIInChI=1S/C23H27ClIN3O4S2/c24-19-5-4-18-15-32-22-7-6-20(34(30,31)26-23(25)29)12-21(22)27(9-2-1-3-17(18)11-19)13-16-8-10-28(33)14-16/h4-7,11-12,16,33H,1-3,8-10,13-15H2,(H,26,29)
InChIKeyMXMANWIWNWYGON-UHFFFAOYSA-N
MW635.98 g/mol
LogP5.06
Rot. Bonds4

About 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

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 (PubChem CID 146599909) has the molecular formula C23H27ClIN3O4S2 and a molecular weight of 635.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID146599909
Molecular FormulaC23H27ClIN3O4S2
Molecular Weight635.98 g/mol
Exact Mass635.02
IUPAC NameN-[[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
SMILESO=C(I)NS(=O)(=O)c1ccc2c(c1)N(CC1CCN(S)C1)CCCCc1cc(Cl)ccc1CO2
InChIInChI=1S/C23H27ClIN3O4S2/c24-19-5-4-18-15-32-22-7-6-20(34(30,31)26-23(25)29)12-21(22)27(9-2-1-3-17(18)11-19)13-16-8-10-28(33)14-16/h4-7,11-12,16,33H,1-3,8-10,13-15H2,(H,26,29)
InChIKeyMXMANWIWNWYGON-UHFFFAOYSA-N
XLogP5.06
TPSA78.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.98
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
N-[(4S)-7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonylcyclopentanecarboxamide
CID 146545113
N-[7-chloro-5'-(cyclobutylmethyl)spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]sulfonyl-2-methylpropanamide
CID 146545141
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
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
7-chloro-14-[[(1R,2R)-2-[(E,1S,5S,6R)-1-hydroxy-5-methyl-6-sulfamoylnon-2-enyl]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 126548601
7-chloro-14-hex-5-enyl-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-17-carboxylic acid
CID 139476766
(2R,3S,7R)-7-[(1R,2R)-2-[(17-carbamoyl-7-chloro-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl)methyl]cyclobutyl]-7-hydroxy-3-methyl-8-(4-methylsulfonylpiperazin-1-yl)octane-2-sulfinic acid
CID 174035235
[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate
CID 174070415
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(I)NS(=O)(=O)c1ccc2c(c1)N(CC1CCN(S)C1)CCCCc1cc(Cl)ccc1CO2.
What is the InChIKey of 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?
The InChIKey is MXMANWIWNWYGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClIN3O4S2/c24-19-5-4-18-15-32-22-7-6-20(34(30,31)26-23(25)29)12-21(22)27(9-2-1-3-17(18)11-19)13-16-8-10-28(33)14-16/h4-7,11-12,16,33H,1-3,8-10,13-15H2,(H,26,29).
What are the key properties of 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?
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 has a molecular weight of 635.98 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146599909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).