N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide

C16H17F3N2O4S2 — CID 57430751

IUPACN-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4S2/c17-16(18,19)14-8-7-13(26(22,23)12-5-2-1-3-6-12)11-15(14)27(24,25)21-10-4-9-20/h1-3,5-8,11,21H,4,9-10,20H2
InChIKeyKXNIHOVLBXNBJA-UHFFFAOYSA-N
MW422.45 g/mol
LogP2.17
Rot. Bonds7

About N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide

N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 57430751) has the molecular formula C16H17F3N2O4S2 and a molecular weight of 422.45 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID57430751
Molecular FormulaC16H17F3N2O4S2
Molecular Weight422.45 g/mol
Exact Mass422.06
IUPAC NameN-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESNCCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O4S2/c17-16(18,19)14-8-7-13(26(22,23)12-5-2-1-3-6-12)11-15(14)27(24,25)21-10-4-9-20/h1-3,5-8,11,21H,4,9-10,20H2
InChIKeyKXNIHOVLBXNBJA-UHFFFAOYSA-N
XLogP2.17
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]carbamate
CID 57458076
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-1-methylurea
CID 141159589
1-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl]-3-methylurea
CID 141159630
5-(benzenesulfonyl)-N-(2-piperidin-4-ylethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430534
5-(benzenesulfonyl)-N-(2-hydroxypropyl)-2-(trifluoromethyl)benzenesulfonamide
CID 69116587
tert-butyl (2S)-2-[2-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]ethyl-methylamino]propanoate
CID 91044020
N-(6-aminohexyl)-2-(trifluoromethyl)benzenesulfonamide
CID 22719674
5-(benzenesulfonyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 129394124
N-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-N-methylpiperazine-1-carboxamide
CID 57430743
5-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 57430520
5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
1-[3-[[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-1-methyl-3-piperidin-4-ylurea
CID 57430741

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide (CID 57430751) is N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide is NCCCNS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KXNIHOVLBXNBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4S2/c17-16(18,19)14-8-7-13(26(22,23)12-5-2-1-3-6-12)11-15(14)27(24,25)21-10-4-9-20/h1-3,5-8,11,21H,4,9-10,20H2.
What are the key properties of N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 422.45 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57430751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).