4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide

C17H24F3N3O2S — CID 24945998

IUPAC4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(NN2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C17H24F3N3O2S/c18-17(19,20)15-11-14(22-23-9-3-1-2-4-10-23)7-8-16(15)26(24,25)21-12-13-5-6-13/h7-8,11,13,21-22H,1-6,9-10,12H2
InChIKeyUHFKWPKIKIECRF-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.60
Rot. Bonds6

About 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide

4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24945998) has the molecular formula C17H24F3N3O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24945998
Molecular FormulaC17H24F3N3O2S
Molecular Weight391.46 g/mol
Exact Mass391.15
IUPAC Name4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(NN2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C17H24F3N3O2S/c18-17(19,20)15-11-14(22-23-9-3-1-2-4-10-23)7-8-16(15)26(24,25)21-12-13-5-6-13/h7-8,11,13,21-22H,1-6,9-10,12H2
InChIKeyUHFKWPKIKIECRF-UHFFFAOYSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide (CID 24945998) is 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CC1)c1ccc(NN2CCCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UHFKWPKIKIECRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2S/c18-17(19,20)15-11-14(22-23-9-3-1-2-4-10-23)7-8-16(15)26(24,25)21-12-13-5-6-13/h7-8,11,13,21-22H,1-6,9-10,12H2.
What are the key properties of 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide?
4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 391.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylamino)-N-(cyclopropylmethyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24945998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).