ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate

C22H26ClN3O5S — CID 69489816

IUPACethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O5S/c1-2-31-22(28)25-18-10-6-16(7-11-18)15-26(20-5-3-4-14-24-21(20)27)32(29,30)19-12-8-17(23)9-13-19/h6-13,20H,2-5,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeySNQYBVVIOCMNJH-UHFFFAOYSA-N
MW479.99 g/mol
LogP3.77
Rot. Bonds7

About ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate

ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate (PubChem CID 69489816) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
PubChem CID69489816
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Nameethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H26ClN3O5S/c1-2-31-22(28)25-18-10-6-16(7-11-18)15-26(20-5-3-4-14-24-21(20)27)32(29,30)19-12-8-17(23)9-13-19/h6-13,20H,2-5,14-15H2,1H3,(H,24,27)(H,25,28)
InChIKeySNQYBVVIOCMNJH-UHFFFAOYSA-N
XLogP3.77
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate with MolForge

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Related Compounds

propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate
CID 91200962
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
CID 69489487
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 69489407
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
CID 69489403
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
methyl 4-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]butanoate
CID 69489722
4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate (CID 69489816) is ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
The InChIKey is SNQYBVVIOCMNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-2-31-22(28)25-18-10-6-16(7-11-18)15-26(20-5-3-4-14-24-21(20)27)32(29,30)19-12-8-17(23)9-13-19/h6-13,20H,2-5,14-15H2,1H3,(H,24,27)(H,25,28).
What are the key properties of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate has a molecular weight of 479.99 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 69489816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).