N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

C27H32FN3O3S — CID 122443236

IUPACN-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
SMILESCn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C27H32FN3O3S/c1-30-18-25(19-13-15-31(16-14-19)27(32)20-5-3-2-4-6-20)24-17-22(9-12-26(24)30)29-35(33,34)23-10-7-21(28)8-11-23/h7-12,17-20,29H,2-6,13-16H2,1H3
InChIKeyNIXBRWNECQAYBQ-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.40
Rot. Bonds5

About N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide

N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (PubChem CID 122443236) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
PubChem CID122443236
Molecular FormulaC27H32FN3O3S
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide
SMILESCn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C27H32FN3O3S/c1-30-18-25(19-13-15-31(16-14-19)27(32)20-5-3-2-4-6-20)24-17-22(9-12-26(24)30)29-35(33,34)23-10-7-21(28)8-11-23/h7-12,17-20,29H,2-6,13-16H2,1H3
InChIKeyNIXBRWNECQAYBQ-UHFFFAOYSA-N
XLogP5.40
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9938800
1-(3,4-Difluoro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide (CID 122443236) is N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is Cn1cc(C2CCN(C(=O)C3CCCCC3)CC2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21.
What is the InChIKey of N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
The InChIKey is NIXBRWNECQAYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-30-18-25(19-13-15-31(16-14-19)27(32)20-5-3-2-4-6-20)24-17-22(9-12-26(24)30)29-35(33,34)23-10-7-21(28)8-11-23/h7-12,17-20,29H,2-6,13-16H2,1H3.
What are the key properties of N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide?
N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide has a molecular weight of 497.64 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1-methylindol-5-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 122443236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).