N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide

C13H22FN3O4S2 — CID 119983247

IUPACN-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
SMILESCC(C)CC(CN)NS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H22FN3O4S2/c1-9(2)6-10(8-15)16-23(20,21)11-4-5-13(12(14)7-11)17-22(3,18)19/h4-5,7,9-10,16-17H,6,8,15H2,1-3H3
InChIKeyJBALTWHBXZMDME-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.85
Rot. Bonds8

About N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide

N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide (PubChem CID 119983247) has the molecular formula C13H22FN3O4S2 and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
PubChem CID119983247
Molecular FormulaC13H22FN3O4S2
Molecular Weight367.47 g/mol
Exact Mass367.10
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide
SMILESCC(C)CC(CN)NS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C13H22FN3O4S2/c1-9(2)6-10(8-15)16-23(20,21)11-4-5-13(12(14)7-11)17-22(3,18)19/h4-5,7,9-10,16-17H,6,8,15H2,1-3H3
InChIKeyJBALTWHBXZMDME-UHFFFAOYSA-N
XLogP0.85
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-3,4,5-trifluorobenzenesulfonamide
CID 119983411
N-(1-amino-4-methylpentan-2-yl)-4-bromobenzenesulfonamide
CID 63887954
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide;hydrochloride
CID 120710739
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-5-methylbenzenesulfonamide
CID 119983418
N-(1-amino-4-methylpentan-2-yl)-4-bromo-3-methylbenzenesulfonamide;hydrochloride
CID 119983139
N-(1-amino-4-methylpentan-2-yl)-4-(methylsulfonylmethyl)benzenesulfonamide;hydrochloride
CID 119983408
N-(1-amino-4-methylpentan-2-yl)-4-cyano-3-methylbenzenesulfonamide
CID 106920558
N-(1-amino-4-methylpentan-2-yl)-2-fluorobenzenesulfonamide;hydrochloride
CID 119983189
N-(1-amino-4-methylpentan-2-yl)-3-ethylbenzenesulfonamide;hydrochloride
CID 119983421
N-(1-amino-4-methylpentan-2-yl)-3-chloro-4-cyanobenzenesulfonamide
CID 115752456
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 120664861
N-(2-amino-2-ethylbutyl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide;hydrochloride
CID 119989920

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide (CID 119983247) is N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide is CC(C)CC(CN)NS(=O)(=O)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide?
The InChIKey is JBALTWHBXZMDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O4S2/c1-9(2)6-10(8-15)16-23(20,21)11-4-5-13(12(14)7-11)17-22(3,18)19/h4-5,7,9-10,16-17H,6,8,15H2,1-3H3.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide?
N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide has a molecular weight of 367.47 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-3-fluoro-4-(methanesulfonamido)benzenesulfonamide is sourced from PubChem (CID 119983247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).