ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate

C24H30ClN3O5S — CID 69489487

IUPACethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN(C2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClN3O5S/c1-4-33-23(30)27-19-9-5-17(6-10-19)16-28(21-15-24(2,3)13-14-26-22(21)29)34(31,32)20-11-7-18(25)8-12-20/h5-12,21H,4,13-16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyUFVBFIVMKKGMNC-UHFFFAOYSA-N
MW508.04 g/mol
LogP4.40
Rot. Bonds7

About ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate

ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate (PubChem CID 69489487) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
PubChem CID69489487
Molecular FormulaC24H30ClN3O5S
Molecular Weight508.04 g/mol
Exact Mass507.16
IUPAC Nameethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CN(C2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H30ClN3O5S/c1-4-33-23(30)27-19-9-5-17(6-10-19)16-28(21-15-24(2,3)13-14-26-22(21)29)34(31,32)20-11-7-18(25)8-12-20/h5-12,21H,4,13-16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyUFVBFIVMKKGMNC-UHFFFAOYSA-N
XLogP4.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate (CID 69489487) is ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate is CCOC(=O)Nc1ccc(CN(C2CC(C)(C)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
The InChIKey is UFVBFIVMKKGMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-4-33-23(30)27-19-9-5-17(6-10-19)16-28(21-15-24(2,3)13-14-26-22(21)29)34(31,32)20-11-7-18(25)8-12-20/h5-12,21H,4,13-16H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate?
ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate has a molecular weight of 508.04 g/mol, XLogP of 4.40, 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-(5,5-dimethyl-2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 69489487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).