N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide

C22H27ClN4O4S — CID 67197328

IUPACN-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
SMILESNCCNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN4O4S/c23-18-8-10-19(11-9-18)32(30,31)27(20-3-1-2-13-25-22(20)29)15-16-4-6-17(7-5-16)21(28)26-14-12-24/h4-11,20H,1-3,12-15,24H2,(H,25,29)(H,26,28)/t20-/m1/s1
InChIKeyRRHYFFURHAVQEV-HXUWFJFHSA-N
MW479.00 g/mol
LogP1.89
Rot. Bonds8

About N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide

N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide (PubChem CID 67197328) has the molecular formula C22H27ClN4O4S and a molecular weight of 479.00 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
PubChem CID67197328
Molecular FormulaC22H27ClN4O4S
Molecular Weight479.00 g/mol
Exact Mass478.14
IUPAC NameN-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
SMILESNCCNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H27ClN4O4S/c23-18-8-10-19(11-9-18)32(30,31)27(20-3-1-2-13-25-22(20)29)15-16-4-6-17(7-5-16)21(28)26-14-12-24/h4-11,20H,1-3,12-15,24H2,(H,25,29)(H,26,28)/t20-/m1/s1
InChIKeyRRHYFFURHAVQEV-HXUWFJFHSA-N
XLogP1.89
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
CID 67196492
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzamide
CID 18455227
N-[(5-chloro-2-methylphenyl)methyl]-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide
CID 67195815
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-propan-2-ylbenzamide
CID 54583683
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(3,4-dichlorophenyl)methyl]benzamide
CID 67196377
4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoic acid;4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]-N-cyclopropylbenzamide
CID 158039946
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzamide
CID 67195742
N-[(4-benzoylphenyl)methyl]-4-chloro-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 67197354
2-[4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]phenyl]acetic acid
CID 69491012
ethyl 4-[[(4-chlorophenyl)sulfonyl-(2-oxoazepan-3-yl)amino]methyl]benzoate
CID 69491345
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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide (CID 67197328) is N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide is NCCNC(=O)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
The InChIKey is RRHYFFURHAVQEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27ClN4O4S/c23-18-8-10-19(11-9-18)32(30,31)27(20-3-1-2-13-25-22(20)29)15-16-4-6-17(7-5-16)21(28)26-14-12-24/h4-11,20H,1-3,12-15,24H2,(H,25,29)(H,26,28)/t20-/m1/s1.
What are the key properties of N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide?
N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide has a molecular weight of 479.00 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzamide is sourced from PubChem (CID 67197328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).