tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

C39H47N3O5S — CID 139943745

IUPACtert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C39H47N3O5S/c1-39(2,3)47-38(43)42(35-11-7-5-6-8-12-35)29-31-15-19-34(20-16-31)33-17-13-30(14-18-33)27-41(28-32-10-9-25-40-26-32)48(44,45)37-23-21-36(46-4)22-24-37/h9-10,13-26,35H,5-8,11-12,27-29H2,1-4H3
InChIKeyBGJSMCQEJIIFKE-UHFFFAOYSA-N
MW669.89 g/mol
LogP8.61
Rot. Bonds11

About tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate

tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (PubChem CID 139943745) has the molecular formula C39H47N3O5S and a molecular weight of 669.89 g/mol. Its IUPAC name is tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
PubChem CID139943745
Molecular FormulaC39H47N3O5S
Molecular Weight669.89 g/mol
Exact Mass669.32
IUPAC Nametert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCCC4)cc3)cc2)Cc2cccnc2)cc1
InChIInChI=1S/C39H47N3O5S/c1-39(2,3)47-38(43)42(35-11-7-5-6-8-12-35)29-31-15-19-34(20-16-31)33-17-13-30(14-18-33)27-41(28-32-10-9-25-40-26-32)48(44,45)37-23-21-36(46-4)22-24-37/h9-10,13-26,35H,5-8,11-12,27-29H2,1-4H3
InChIKeyBGJSMCQEJIIFKE-UHFFFAOYSA-N
XLogP8.61
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[4-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943599
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(4-fluorophenyl)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943697
tert-butyl N-cyclohexyl-N-[[4-[4-[[(3-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944148
tert-butyl N-[[4-[4-[[(4-benzylphenyl)carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]-N-cyclohexylcarbamate
CID 139943897
tert-butyl N-cyclohexyl-N-[[4-[4-[[[4-(furan-2-yl)phenyl]carbamoyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139944151
tert-butyl N-cyclohexyl-N-[[4-[4-[[(4-methoxyphenyl)carbamoyl-[(6-methyl-3-pyridinyl)methyl]amino]methyl]phenyl]phenyl]methyl]carbamate
CID 139943663
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-[4-[4-[[pyridin-3-ylmethyl-[4-(3,4,5-trimethoxyphenyl)phenyl]sulfonylamino]methyl]phenyl]phenyl]cyclohexanecarboxamide
CID 139944028
N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-4-methoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 42438893
2-cyclohexyl-N-[4-[4-[[(4-phenylphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]acetamide
CID 139943806
tert-butyl N-[5-[4-[[(4-bromophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]-2-pyridinyl]carbamate
CID 139944000
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate (CID 139943745) is tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is COc1ccc(S(=O)(=O)N(Cc2ccc(-c3ccc(CN(C(=O)OC(C)(C)C)C4CCCCCC4)cc3)cc2)Cc2cccnc2)cc1.
What is the InChIKey of tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is BGJSMCQEJIIFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O5S/c1-39(2,3)47-38(43)42(35-11-7-5-6-8-12-35)29-31-15-19-34(20-16-31)33-17-13-30(14-18-33)27-41(28-32-10-9-25-40-26-32)48(44,45)37-23-21-36(46-4)22-24-37/h9-10,13-26,35H,5-8,11-12,27-29H2,1-4H3.
What are the key properties of tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate?
tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 669.89 g/mol, XLogP of 8.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cycloheptyl-N-[[4-[4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139943745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).