N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide

C19H22ClN3O3S — CID 18455495

IUPACN-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESNc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClN3O3S/c20-15-6-10-17(11-7-15)27(25,26)23(13-14-4-8-16(21)9-5-14)18-3-1-2-12-22-19(18)24/h4-11,18H,1-3,12-13,21H2,(H,22,24)
InChIKeyRKMAWZBYQSWXAI-UHFFFAOYSA-N
MW407.92 g/mol
LogP2.78
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide

N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide (PubChem CID 18455495) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
PubChem CID18455495
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC NameN-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
SMILESNc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H22ClN3O3S/c20-15-6-10-17(11-7-15)27(25,26)23(13-14-4-8-16(21)9-5-14)18-3-1-2-12-22-19(18)24/h4-11,18H,1-3,12-13,21H2,(H,22,24)
InChIKeyRKMAWZBYQSWXAI-UHFFFAOYSA-N
XLogP2.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[4-(chloromethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67196178
4-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 69489047
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-chloro-N-[(4-methylsulfanylphenyl)methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197366
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69489331
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67197328
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]propanoate
CID 69489403
methyl 3-[4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]phenyl]propanoate
CID 69489407
4-chloro-N-[(4-chloro-3-methoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 69491384

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide (CID 18455495) is N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide is Nc1ccc(CN(C2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
The InChIKey is RKMAWZBYQSWXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c20-15-6-10-17(11-7-15)27(25,26)23(13-14-4-8-16(21)9-5-14)18-3-1-2-12-22-19(18)24/h4-11,18H,1-3,12-13,21H2,(H,22,24).
What are the key properties of N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide?
N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide has a molecular weight of 407.92 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide is sourced from PubChem (CID 18455495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).