2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

C29H31ClN4O6S — CID 4099315

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H31ClN4O6S/c1-21-7-9-22(10-8-21)19-32(14-13-23-18-31-27-6-4-3-5-25(23)27)29(35)20-33(15-16-40-2)41(38,39)24-11-12-26(30)28(17-24)34(36)37/h3-12,17-18,31H,13-16,19-20H2,1-2H3
InChIKeyICAKPBJFEMSHOJ-UHFFFAOYSA-N
MW599.11 g/mol
LogP4.95
Rot. Bonds13

About 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide

2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4099315) has the molecular formula C29H31ClN4O6S and a molecular weight of 599.11 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID4099315
Molecular FormulaC29H31ClN4O6S
Molecular Weight599.11 g/mol
Exact Mass598.17
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCOCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H31ClN4O6S/c1-21-7-9-22(10-8-21)19-32(14-13-23-18-31-27-6-4-3-5-25(23)27)29(35)20-33(15-16-40-2)41(38,39)24-11-12-26(30)28(17-24)34(36)37/h3-12,17-18,31H,13-16,19-20H2,1-2H3
InChIKeyICAKPBJFEMSHOJ-UHFFFAOYSA-N
XLogP4.95
TPSA125.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.11
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 5081955
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 3542257
N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3620276
N-[(3,4-dimethoxyphenyl)methyl]-2-[(4-fluorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182857
2-[(4-bromophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4177618
2-[(2,5-dichlorophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4182869
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 46122444
2-[(4-acetamidophenyl)sulfonyl-(3-methoxypropyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4216925
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3568034
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-3-nitrobenzamide
CID 3362523
2-[(4-tert-butylphenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 4089916
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4559205

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide (CID 4099315) is 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is COCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is ICAKPBJFEMSHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6S/c1-21-7-9-22(10-8-21)19-32(14-13-23-18-31-27-6-4-3-5-25(23)27)29(35)20-33(15-16-40-2)41(38,39)24-11-12-26(30)28(17-24)34(36)37/h3-12,17-18,31H,13-16,19-20H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 599.11 g/mol, XLogP of 4.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4099315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).