4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

C20H23ClN2O4S — CID 69489047

IUPAC4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc(CO)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O4S/c21-17-8-10-18(11-9-17)28(26,27)23(19-3-1-2-12-22-20(19)25)13-15-4-6-16(14-24)7-5-15/h4-11,19,24H,1-3,12-14H2,(H,22,25)/t19-/m1/s1
InChIKeyUQORAYJQFPEWKV-LJQANCHMSA-N
MW422.93 g/mol
LogP2.69
Rot. Bonds6

About 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide

4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (PubChem CID 69489047) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
PubChem CID69489047
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC Name4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
SMILESO=C1NCCCC[C@H]1N(Cc1ccc(CO)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O4S/c21-17-8-10-18(11-9-17)28(26,27)23(19-3-1-2-12-22-20(19)25)13-15-4-6-16(14-24)7-5-15/h4-11,19,24H,1-3,12-14H2,(H,22,25)/t19-/m1/s1
InChIKeyUQORAYJQFPEWKV-LJQANCHMSA-N
XLogP2.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 18455495
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
4-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
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
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67197328

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide (CID 69489047) is 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is O=C1NCCCC[C@H]1N(Cc1ccc(CO)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
The InChIKey is UQORAYJQFPEWKV-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c21-17-8-10-18(11-9-17)28(26,27)23(19-3-1-2-12-22-20(19)25)13-15-4-6-16(14-24)7-5-15/h4-11,19,24H,1-3,12-14H2,(H,22,25)/t19-/m1/s1.
What are the key properties of 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide?
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide has a molecular weight of 422.93 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide is sourced from PubChem (CID 69489047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).