4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide

C28H27F2N3O3S — CID 122443237

IUPAC4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide
SMILESCc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C28H27F2N3O3S/c1-18-4-3-5-25(30)27(18)28(34)33-14-12-19(13-15-33)24-17-32(2)26-11-8-21(16-23(24)26)31-37(35,36)22-9-6-20(29)7-10-22/h3-11,16-17,19,31H,12-15H2,1-2H3
InChIKeyDOECZHGXRKDQDH-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.59
Rot. Bonds5

About 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide

4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide (PubChem CID 122443237) has the molecular formula C28H27F2N3O3S and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide
PubChem CID122443237
Molecular FormulaC28H27F2N3O3S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide
SMILESCc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C28H27F2N3O3S/c1-18-4-3-5-25(30)27(18)28(34)33-14-12-19(13-15-33)24-17-32(2)26-11-8-21(16-23(24)26)31-37(35,36)22-9-6-20(29)7-10-22/h3-11,16-17,19,31H,12-15H2,1-2H3
InChIKeyDOECZHGXRKDQDH-UHFFFAOYSA-N
XLogP5.59
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
CID 446276
4-Fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide
CID 5311258
(S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide
CID 446277
N-{4-[(3,5-Difluorophenyl)sulfonyl]benzyl}indolizine-7-Carboxamide
CID 76401548
N-(9-Methanesulfonyl-9H-carbazol-3-yl)-3-pyridin-4-yl-propionamide
CID 11111992
1-(Naphthalen-1-Ylsulfonyl)-N-[(1s)-1-Phenylpropyl]-1h-Indole-5-Carboxamide
CID 114286451
N-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
CID 164513400
1-[(3-fluorophenyl)methyl]-N-[[4-(methanesulfonamido)-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 166635064
1-ethyl-2-oxo-N-(2-pyridinylmethyl)-6-benzo[cd]indolesulfonamide
CID 1192821
N-(benzenesulfonyl)-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-indole-6-carboxamide
CID 44441606
2-[5-(Tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
CID 66798197
N-[1'-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-yl]pyridine-3-carboxamide
CID 118179235

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide (CID 122443237) is 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide is Cc1cccc(F)c1C(=O)N1CCC(c2cn(C)c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide?
The InChIKey is DOECZHGXRKDQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O3S/c1-18-4-3-5-25(30)27(18)28(34)33-14-12-19(13-15-33)24-17-32(2)26-11-8-21(16-23(24)26)31-37(35,36)22-9-6-20(29)7-10-22/h3-11,16-17,19,31H,12-15H2,1-2H3.
What are the key properties of 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide?
4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide has a molecular weight of 523.61 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-(2-fluoro-6-methylbenzoyl)piperidin-4-yl]-1-methylindol-5-yl]benzenesulfonamide is sourced from PubChem (CID 122443237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).