5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide

C20H22ClN3O3S — CID 11625926

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNC(C)C)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H22ClN3O3S/c1-11(2)23-24-20(25)18-19(16-10-14(21)5-6-17(16)22-18)28(26,27)15-8-12(3)7-13(4)9-15/h5-11,22-23H,1-4H3,(H,24,25)
InChIKeyCXCUAHNJJFVYMU-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.91
Rot. Bonds5

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide (PubChem CID 11625926) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide
PubChem CID11625926
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNC(C)C)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C20H22ClN3O3S/c1-11(2)23-24-20(25)18-19(16-10-14(21)5-6-17(16)22-18)28(26,27)15-8-12(3)7-13(4)9-15/h5-11,22-23H,1-4H3,(H,24,25)
InChIKeyCXCUAHNJJFVYMU-UHFFFAOYSA-N
XLogP3.91
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-(benzenesulfonyl)-5-chloro-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 11948688
N-[(4-aminophenyl)methyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 90676832
1H-Indole-2-carboxamide, 5-chloro-3-[(4-methylphenyl)sulfonyl]-
CID 506867
2-(hydrazinecarbonyl)-3-(3-methylphenyl)-1H-indole-5-sulfonamide
CID 25093414

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide (CID 11625926) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NNC(C)C)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide?
The InChIKey is CXCUAHNJJFVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-11(2)23-24-20(25)18-19(16-10-14(21)5-6-17(16)22-18)28(26,27)15-8-12(3)7-13(4)9-15/h5-11,22-23H,1-4H3,(H,24,25).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide has a molecular weight of 419.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N'-propan-2-yl-1H-indole-2-carbohydrazide is sourced from PubChem (CID 11625926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).