N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide

C21H22F3N3O4S2 — CID 24947737

IUPACN-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide
SMILESNC1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C21H22F3N3O4S2/c22-21(23,24)17-7-4-8-18-20(17)19(32(28,29)26-15-11-9-14(25)10-12-15)13-27(18)33(30,31)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12,25H2
InChIKeyBPTYPXNGCQYVSP-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.45
Rot. Bonds5

About N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide

N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide (PubChem CID 24947737) has the molecular formula C21H22F3N3O4S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide
PubChem CID24947737
Molecular FormulaC21H22F3N3O4S2
Molecular Weight501.55 g/mol
Exact Mass501.10
IUPAC NameN-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide
SMILESNC1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1
InChIInChI=1S/C21H22F3N3O4S2/c22-21(23,24)17-7-4-8-18-20(17)19(32(28,29)26-15-11-9-14(25)10-12-15)13-27(18)33(30,31)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12,25H2
InChIKeyBPTYPXNGCQYVSP-UHFFFAOYSA-N
XLogP3.45
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide (CID 24947737) is N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide is NC1CCC(NS(=O)(=O)c2cn(S(=O)(=O)c3ccccc3)c3cccc(C(F)(F)F)c23)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide?
The InChIKey is BPTYPXNGCQYVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4S2/c22-21(23,24)17-7-4-8-18-20(17)19(32(28,29)26-15-11-9-14(25)10-12-15)13-27(18)33(30,31)16-5-2-1-3-6-16/h1-8,13-15,26H,9-12,25H2.
What are the key properties of N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide?
N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide has a molecular weight of 501.55 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide is sourced from PubChem (CID 24947737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).