4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide

C11H18N2O3S2 — CID 82901625

IUPAC4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(SC(C)CCO)c1
InChIInChI=1S/C11H18N2O3S2/c1-8(5-6-14)17-11-7-9(3-4-10(11)12)18(15,16)13-2/h3-4,7-8,13-14H,5-6,12H2,1-2H3
InChIKeyJFSZNIBLSVOOOG-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.04
Rot. Bonds6

About 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide

4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide (PubChem CID 82901625) has the molecular formula C11H18N2O3S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide
PubChem CID82901625
Molecular FormulaC11H18N2O3S2
Molecular Weight290.41 g/mol
Exact Mass290.08
IUPAC Name4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(SC(C)CCO)c1
InChIInChI=1S/C11H18N2O3S2/c1-8(5-6-14)17-11-7-9(3-4-10(11)12)18(15,16)13-2/h3-4,7-8,13-14H,5-6,12H2,1-2H3
InChIKeyJFSZNIBLSVOOOG-UHFFFAOYSA-N
XLogP1.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-propan-2-ylsulfanylbenzenesulfonamide
CID 82901190
4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N,N-dimethylbenzenesulfonamide
CID 82901550
4-amino-3-(2-hydroxyethylsulfanyl)-N-methylbenzenesulfonamide
CID 82901119
4-amino-3-[(2-chlorophenyl)methylsulfanyl]-N-methylbenzenesulfonamide
CID 103288261
4-amino-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
CID 163446089
4-amino-3-[2-hydroxyethyl(methyl)amino]-N-methylbenzenesulfonamide
CID 82898644
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzenesulfonamide
CID 83177701
4-amino-3-cyclohexylsulfanyl-N-methylbenzenesulfonamide
CID 82901051
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzenesulfonamide
CID 106154783
3-amino-4-(1,3-dihydroxypropan-2-ylamino)-N-methylbenzenesulfonamide
CID 65310174
4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
CID 82899814
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzenesulfonamide
CID 82901760

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide (CID 82901625) is 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(SC(C)CCO)c1.
What is the InChIKey of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide?
The InChIKey is JFSZNIBLSVOOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S2/c1-8(5-6-14)17-11-7-9(3-4-10(11)12)18(15,16)13-2/h3-4,7-8,13-14H,5-6,12H2,1-2H3.
What are the key properties of 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide?
4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide has a molecular weight of 290.41 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-hydroxybutan-2-ylsulfanyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82901625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).