N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide

C11H17FN2O2S — CID 99819169

IUPACN-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)NCC[C@H](C)N
InChIInChI=1S/C11H17FN2O2S/c1-8(13)6-7-14-17(15,16)11-5-3-4-10(12)9(11)2/h3-5,8,14H,6-7,13H2,1-2H3/t8-/m0/s1
InChIKeyAWGKXEYXQSZONK-QMMMGPOBSA-N
MW260.33 g/mol
LogP1.15
Rot. Bonds5

About N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide

N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide (PubChem CID 99819169) has the molecular formula C11H17FN2O2S and a molecular weight of 260.33 g/mol. Its IUPAC name is N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
PubChem CID99819169
Molecular FormulaC11H17FN2O2S
Molecular Weight260.33 g/mol
Exact Mass260.10
IUPAC NameN-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide
SMILESCc1c(F)cccc1S(=O)(=O)NCC[C@H](C)N
InChIInChI=1S/C11H17FN2O2S/c1-8(13)6-7-14-17(15,16)11-5-3-4-10(12)9(11)2/h3-5,8,14H,6-7,13H2,1-2H3/t8-/m0/s1
InChIKeyAWGKXEYXQSZONK-QMMMGPOBSA-N
XLogP1.15
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-aminobutylsulfamoyl)-6-fluorobenzoate
CID 119972822
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282
N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide
CID 120708577
N-[2-(ethylamino)ethyl]-3-fluoro-2-methylbenzenesulfonamide;hydrochloride
CID 119973457
N-(3-aminobutyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide
CID 119499471
N-(3-aminobutyl)-3-[(2-fluorophenyl)sulfonylamino]propanamide;hydrochloride
CID 119499470
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
3-amino-2-methyl-N-(4-methylpentyl)benzenesulfonamide
CID 61126637
4-[(2-fluorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540391
N-(5-amino-4-methylpentyl)-2-fluorobenzenesulfonamide
CID 106154282
N-(3-aminobutyl)-2-bromo-4-fluorobenzenesulfonamide
CID 63254005

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide (CID 99819169) is N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide is Cc1c(F)cccc1S(=O)(=O)NCC[C@H](C)N.
What is the InChIKey of N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide?
The InChIKey is AWGKXEYXQSZONK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17FN2O2S/c1-8(13)6-7-14-17(15,16)11-5-3-4-10(12)9(11)2/h3-5,8,14H,6-7,13H2,1-2H3/t8-/m0/s1.
What are the key properties of N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide?
N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide has a molecular weight of 260.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-aminobutyl]-3-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 99819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).