N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide

C11H17ClN2O2S2 — CID 120708558

IUPACN-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCC(C)N)cc1Cl
InChIInChI=1S/C11H17ClN2O2S2/c1-8(13)5-6-14-18(15,16)9-3-4-11(17-2)10(12)7-9/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyMVFBENOIPGYEAV-UHFFFAOYSA-N
MW308.86 g/mol
LogP2.08
Rot. Bonds6

About N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide

N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide (PubChem CID 120708558) has the molecular formula C11H17ClN2O2S2 and a molecular weight of 308.86 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
PubChem CID120708558
Molecular FormulaC11H17ClN2O2S2
Molecular Weight308.86 g/mol
Exact Mass308.04
IUPAC NameN-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCCC(C)N)cc1Cl
InChIInChI=1S/C11H17ClN2O2S2/c1-8(13)5-6-14-18(15,16)9-3-4-11(17-2)10(12)7-9/h3-4,7-8,14H,5-6,13H2,1-2H3
InChIKeyMVFBENOIPGYEAV-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(ethylamino)ethyl]-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120708827
N-(3-aminobutyl)-2-chloro-5-methylsulfonylbenzenesulfonamide
CID 63251758
N-(3-aminobutyl)-3-bromo-4-fluorobenzenesulfonamide
CID 119972812
N-(3-aminobutyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119972350
3-amino-4-chloro-N-(3-methylbutyl)benzenesulfonamide
CID 29267246
N-(3-aminobutyl)-2-methylsulfanylbenzenesulfonamide
CID 120708577
3-chloro-4-(methylaminomethyl)-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 106082248
N-(3-aminobutyl)-3,4-dimethoxybenzenesulfonamide;hydrochloride
CID 119972364
N-(1-amino-2-methylpropan-2-yl)-3-chloro-4-methylsulfanylbenzenesulfonamide;hydrochloride
CID 120709208
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-[(3R)-3-aminobutyl]-4-(dimethylamino)benzenesulfonamide
CID 139492880
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide (CID 120708558) is N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide is CSc1ccc(S(=O)(=O)NCCC(C)N)cc1Cl.
What is the InChIKey of N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide?
The InChIKey is MVFBENOIPGYEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S2/c1-8(13)5-6-14-18(15,16)9-3-4-11(17-2)10(12)7-9/h3-4,7-8,14H,5-6,13H2,1-2H3.
What are the key properties of N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide?
N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide has a molecular weight of 308.86 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-chloro-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 120708558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).