N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide

C11H17ClN2O4S2 — CID 63251758

IUPACN-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
SMILESCC(N)CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C11H17ClN2O4S2/c1-8(13)5-6-14-20(17,18)11-7-9(19(2,15)16)3-4-10(11)12/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeySSAUOPNKCICYGA-UHFFFAOYSA-N
MW340.85 g/mol
LogP0.76
Rot. Bonds6

About N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide

N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide (PubChem CID 63251758) has the molecular formula C11H17ClN2O4S2 and a molecular weight of 340.85 g/mol. Its IUPAC name is N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
PubChem CID63251758
Molecular FormulaC11H17ClN2O4S2
Molecular Weight340.85 g/mol
Exact Mass340.03
IUPAC NameN-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
SMILESCC(N)CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C11H17ClN2O4S2/c1-8(13)5-6-14-20(17,18)11-7-9(19(2,15)16)3-4-10(11)12/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeySSAUOPNKCICYGA-UHFFFAOYSA-N
XLogP0.76
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-(methylamino)ethyl]-5-methylsulfonylbenzenesulfonamide
CID 62656822
N-(2-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63730770
2-chloro-5-methylsulfonyl-N-(2-phenylethyl)benzenesulfonamide
CID 134043562
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
CID 120708558
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
N-(3-aminobutyl)-2-chloro-4-methylbenzenesulfonamide
CID 63253709
2-chloro-N-[(2S)-5-methylhexan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 35295404
N-(3-aminobutyl)-4-chloro-2-methylbenzenesulfonamide
CID 63253857
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
2-chloro-N-(3,3-difluoro-2-hydroxypropyl)-5-methylsulfonylbenzenesulfonamide
CID 103836927
2-chloro-N-(2-methylpropoxy)-5-methylsulfonylbenzenesulfonamide
CID 82715577
N-(3-aminobutyl)-3-chloro-2-fluorobenzenesulfonamide
CID 63251282

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide (CID 63251758) is N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide is CC(N)CCNS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide?
The InChIKey is SSAUOPNKCICYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O4S2/c1-8(13)5-6-14-20(17,18)11-7-9(19(2,15)16)3-4-10(11)12/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide?
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide has a molecular weight of 340.85 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 63251758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).