2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C29H28ClF3N4O5S — CID 5081955

IUPAC2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H28ClF3N4O5S/c1-2-14-36(43(41,42)23-11-12-25(30)27(16-23)37(39)40)19-28(38)35(18-20-7-9-22(10-8-20)29(31,32)33)15-13-21-17-34-26-6-4-3-5-24(21)26/h3-12,16-17,34H,2,13-15,18-19H2,1H3
InChIKeyLAVOCZIAYJZEJW-UHFFFAOYSA-N
MW637.08 g/mol
LogP6.42
Rot. Bonds12

About 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 5081955) has the molecular formula C29H28ClF3N4O5S and a molecular weight of 637.08 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID5081955
Molecular FormulaC29H28ClF3N4O5S
Molecular Weight637.08 g/mol
Exact Mass636.14
IUPAC Name2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C29H28ClF3N4O5S/c1-2-14-36(43(41,42)23-11-12-25(30)27(16-23)37(39)40)19-28(38)35(18-20-7-9-22(10-8-20)29(31,32)33)15-13-21-17-34-26-6-4-3-5-24(21)26/h3-12,16-17,34H,2,13-15,18-19H2,1H3
InChIKeyLAVOCZIAYJZEJW-UHFFFAOYSA-N
XLogP6.42
TPSA116.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.08
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methoxyethyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4099315
N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4084538
2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24717799
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3278699
N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3620276
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
CID 3547017
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3568034
2-fluoro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 3568033
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 4621693
2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 42773545
N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 5081955) is 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is LAVOCZIAYJZEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF3N4O5S/c1-2-14-36(43(41,42)23-11-12-25(30)27(16-23)37(39)40)19-28(38)35(18-20-7-9-22(10-8-20)29(31,32)33)15-13-21-17-34-26-6-4-3-5-24(21)26/h3-12,16-17,34H,2,13-15,18-19H2,1H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 637.08 g/mol, XLogP of 6.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 5081955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).