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

C23H28ClN3O5S — CID 91200962

IUPACpropan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)32-23(29)26-19-10-6-17(7-11-19)15-27(21-5-3-4-14-25-22(21)28)33(30,31)20-12-8-18(24)9-13-20/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyLQHGCYGQAOQELP-OAQYLSRUSA-N
MW494.01 g/mol
LogP4.16
Rot. Bonds7

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

propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate (PubChem CID 91200962) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate
PubChem CID91200962
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Namepropan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16(2)32-23(29)26-19-10-6-17(7-11-19)15-27(21-5-3-4-14-25-22(21)28)33(30,31)20-12-8-18(24)9-13-20/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1
InChIKeyLQHGCYGQAOQELP-OAQYLSRUSA-N
XLogP4.16
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl N-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]carbamate
CID 69489816
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
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
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
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
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate (CID 91200962) is propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate?
The InChIKey is LQHGCYGQAOQELP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16(2)32-23(29)26-19-10-6-17(7-11-19)15-27(21-5-3-4-14-25-22(21)28)33(30,31)20-12-8-18(24)9-13-20/h6-13,16,21H,3-5,14-15H2,1-2H3,(H,25,28)(H,26,29)/t21-/m1/s1.
What are the key properties of propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate?
propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate has a molecular weight of 494.01 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 91200962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).