N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide

C24H19F3N4O7S — CID 141488537

IUPACN-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(C(F)(F)F)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C24H19F3N4O7S/c1-37-15-3-5-17(6-4-15)39(35,36)30-23(32)20-12-18-19(7-8-21(31(33)34)22(18)29-20)28-14-9-13(24(25,26)27)10-16(11-14)38-2/h3-12,28-29H,1-2H3,(H,30,32)
InChIKeyBKULCOJXTYAVFY-UHFFFAOYSA-N
MW564.50 g/mol
LogP4.97
Rot. Bonds8

About N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide

N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide (PubChem CID 141488537) has the molecular formula C24H19F3N4O7S and a molecular weight of 564.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide
PubChem CID141488537
Molecular FormulaC24H19F3N4O7S
Molecular Weight564.50 g/mol
Exact Mass564.09
IUPAC NameN-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(C(F)(F)F)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIInChI=1S/C24H19F3N4O7S/c1-37-15-3-5-17(6-4-15)39(35,36)30-23(32)20-12-18-19(7-8-21(31(33)34)22(18)29-20)28-14-9-13(24(25,26)27)10-16(11-14)38-2/h3-12,28-29H,1-2H3,(H,30,32)
InChIKeyBKULCOJXTYAVFY-UHFFFAOYSA-N
XLogP4.97
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

4-(3-methoxyanilino)-7-nitro-N-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indole-2-carboxamide
CID 141488696
4-(4-cyanoanilino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488770
4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488592
4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 148704936
4-(2,4-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylic acid
CID 141488870
7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylic acid
CID 141488777
6-chloro-4-(3-methoxyanilino)-N-(4-methoxyphenyl)sulfonyl-1H-indole-2-carboxamide
CID 141488775
ethyl 7-nitro-4-[3-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 141488772
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
ethyl 4-(2,3-dimethoxyanilino)-7-nitro-1H-indole-2-carboxylate
CID 141488873
2-N-(5-methoxy-2-nitrophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine
CID 118101516

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide (CID 141488537) is N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide is COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cc(OC)cc(C(F)(F)F)c4)ccc([N+](=O)[O-])c3[nH]2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide?
The InChIKey is BKULCOJXTYAVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O7S/c1-37-15-3-5-17(6-4-15)39(35,36)30-23(32)20-12-18-19(7-8-21(31(33)34)22(18)29-20)28-14-9-13(24(25,26)27)10-16(11-14)38-2/h3-12,28-29H,1-2H3,(H,30,32).
What are the key properties of N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide?
N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide has a molecular weight of 564.50 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)sulfonyl-4-[3-methoxy-5-(trifluoromethyl)anilino]-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 141488537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).