N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide

C21H22ClF2N3O2S — CID 164863517

IUPACN-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide
SMILESCc1c[nH]c2c(NS(=O)(=O)c3ccc(C(F)(F)C4CCNCC4)cc3)ccc(Cl)c12
InChIInChI=1S/C21H22ClF2N3O2S/c1-13-12-26-20-18(7-6-17(22)19(13)20)27-30(28,29)16-4-2-14(3-5-16)21(23,24)15-8-10-25-11-9-15/h2-7,12,15,25-27H,8-11H2,1H3
InChIKeyWNEOCPAPFWYJGZ-UHFFFAOYSA-N
MW453.94 g/mol
LogP5.02
Rot. Bonds5

About N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide

N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide (PubChem CID 164863517) has the molecular formula C21H22ClF2N3O2S and a molecular weight of 453.94 g/mol. Its IUPAC name is N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide
PubChem CID164863517
Molecular FormulaC21H22ClF2N3O2S
Molecular Weight453.94 g/mol
Exact Mass453.11
IUPAC NameN-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide
SMILESCc1c[nH]c2c(NS(=O)(=O)c3ccc(C(F)(F)C4CCNCC4)cc3)ccc(Cl)c12
InChIInChI=1S/C21H22ClF2N3O2S/c1-13-12-26-20-18(7-6-17(22)19(13)20)27-30(28,29)16-4-2-14(3-5-16)21(23,24)15-8-10-25-11-9-15/h2-7,12,15,25-27H,8-11H2,1H3
InChIKeyWNEOCPAPFWYJGZ-UHFFFAOYSA-N
XLogP5.02
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.94
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide with MolForge

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Related Compounds

Indisulam
CID 216468
3-(3-chlorophenyl)sulfonyl-7-piperazin-1-yl-1H-indole
CID 10134086
N-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-fluorobenzenesulfonamide
CID 56944956
N-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 66800947
N-[2-[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 66803474
US9974785, Example 6
CID 118654354
US9974785, Example 3
CID 118654432
N-(1-(1H-indol-3-yl)propan-2-yl)-3-chloro-2-methylbenzenesulfonamide
CID 10090072
1-(3-Chloro-benzenesulfonyl)-3-piperidin-3-yl-1H-indole
CID 10270799
3-Piperidin-3-yl-1-(4-trifluoromethyl-benzenesulfonyl)-1H-indole
CID 10272846
6-Chloro-1-(4-isopropylbenzenesulfonyl)-3-(4-methylpiperazin-1-yl)-1h-indole
CID 23652922
5-Chloro-1-(4-isopropylbenzenesulfonyl)-3-(4-ethylpiperazin-1-yl)-1h-indole
CID 23652994

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide?
The IUPAC name of N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide (CID 164863517) is N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide is Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(F)(F)C4CCNCC4)cc3)ccc(Cl)c12.
What is the InChIKey of N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide?
The InChIKey is WNEOCPAPFWYJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2S/c1-13-12-26-20-18(7-6-17(22)19(13)20)27-30(28,29)16-4-2-14(3-5-16)21(23,24)15-8-10-25-11-9-15/h2-7,12,15,25-27H,8-11H2,1H3.
What are the key properties of N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide?
N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide has a molecular weight of 453.94 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-methyl-1H-indol-7-yl)-4-[difluoro(piperidin-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 164863517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).