N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C28H30ClN3O3S — CID 5055165

IUPACN-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClN3O3S/c1-21(2)32(36(34,35)25-14-12-24(29)13-15-25)20-28(33)31(19-22-8-4-3-5-9-22)17-16-23-18-30-27-11-7-6-10-26(23)27/h3-15,18,21,30H,16-17,19-20H2,1-2H3
InChIKeyXSIOQIWGNIOABS-UHFFFAOYSA-N
MW524.09 g/mol
LogP5.49
Rot. Bonds10

About N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 5055165) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID5055165
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC NameN-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H30ClN3O3S/c1-21(2)32(36(34,35)25-14-12-24(29)13-15-25)20-28(33)31(19-22-8-4-3-5-9-22)17-16-23-18-30-27-11-7-6-10-26(23)27/h3-15,18,21,30H,16-17,19-20H2,1-2H3
InChIKeyXSIOQIWGNIOABS-UHFFFAOYSA-N
XLogP5.49
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-(2-methylpropyl)benzamide
CID 4187388
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3278699
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
CID 3547017
N-[2-[(4-tert-butylphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-chloro-N-propan-2-ylbenzamide
CID 24717593
2-[acetyl(2-methylpropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42772039
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 42772049
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 4620268
2-[acetyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4245533
2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24717799
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4216925
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4998732

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 5055165) is N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is XSIOQIWGNIOABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-21(2)32(36(34,35)25-14-12-24(29)13-15-25)20-28(33)31(19-22-8-4-3-5-9-22)17-16-23-18-30-27-11-7-6-10-26(23)27/h3-15,18,21,30H,16-17,19-20H2,1-2H3.
What are the key properties of N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 524.09 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 5055165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).