N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

C24H22ClN3O3S — CID 90676832

IUPACN-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H22ClN3O3S/c1-14-9-15(2)11-19(10-14)32(30,31)23-20-12-17(25)5-8-21(20)28-22(23)24(29)27-13-16-3-6-18(26)7-4-16/h3-12,28H,13,26H2,1-2H3,(H,27,29)
InChIKeyHBAUMQQFNPWLMG-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.78
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide

N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 90676832) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID90676832
Molecular FormulaC24H22ClN3O3S
Molecular Weight467.98 g/mol
Exact Mass467.11
IUPAC NameN-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N)cc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H22ClN3O3S/c1-14-9-15(2)11-19(10-14)32(30,31)23-20-12-17(25)5-8-21(20)28-22(23)24(29)27-13-16-3-6-18(26)7-4-16/h3-12,28H,13,26H2,1-2H3,(H,27,29)
InChIKeyHBAUMQQFNPWLMG-UHFFFAOYSA-N
XLogP4.78
TPSA105.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Org27569
CID 44828492
3-Benzenesulfonyl-5-chloroindole-2-carboxamide
CID 454844
5-chloro-3-(3,5-dimethylbenzenesulfonyl)-1H-indole-2-carboxamide
CID 506873
5-Chloro-3-phenylthioindole-2-carboxamide
CID 189896
5-chloro-N-methyl-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 454852
3-(benzenesulfinyl)-5-chloro-1H-indole-2-carboxamide
CID 454853
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-(2-hydroxyethyl)-1H-indole-2-carbohydrazide
CID 510647
3-(3,5-dimethylphenyl)sulfonyl-4,5-difluoro-1H-indole-2-carboxamide
CID 510655
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-4-fluoro-1H-indole-2-carboxamide
CID 10271170
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-isopropyl-1H-indole-2-carbohydrazide
CID 11625926
3-(benzenesulfonyl)-5-chloro-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 11948688
1H-Indole-2-carboxamide, 5-chloro-3-[(4-methylphenyl)sulfonyl]-
CID 506867

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 90676832) is N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(N)cc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is HBAUMQQFNPWLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-14-9-15(2)11-19(10-14)32(30,31)23-20-12-17(25)5-8-21(20)28-22(23)24(29)27-13-16-3-6-18(26)7-4-16/h3-12,28H,13,26H2,1-2H3,(H,27,29).
What are the key properties of N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 467.98 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 90676832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).