3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide

C15H24ClNO3S — CID 107090907

IUPAC3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccc(CO)c(Cl)c1)C(C)C
InChIInChI=1S/C15H24ClNO3S/c1-10(2)14(11(3)4)8-17-21(19,20)13-6-5-12(9-18)15(16)7-13/h5-7,10-11,14,17-18H,8-9H2,1-4H3
InChIKeyBGPSJRKTMNITJE-UHFFFAOYSA-N
MW333.88 g/mol
LogP3.04
Rot. Bonds7

About 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide

3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide (PubChem CID 107090907) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
PubChem CID107090907
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC Name3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
SMILESCC(C)C(CNS(=O)(=O)c1ccc(CO)c(Cl)c1)C(C)C
InChIInChI=1S/C15H24ClNO3S/c1-10(2)14(11(3)4)8-17-21(19,20)13-6-5-12(9-18)15(16)7-13/h5-7,10-11,14,17-18H,8-9H2,1-4H3
InChIKeyBGPSJRKTMNITJE-UHFFFAOYSA-N
XLogP3.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-ethyl-4-(hydroxymethyl)benzenesulfonamide
CID 107090660
4-(hydroxymethyl)-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 112737375
3-chloro-N-(2-methylpropyl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 107091328
3-chloro-4-(ethylaminomethyl)-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 106077984
5-fluoro-2-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102919985
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
4-bromo-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide
CID 102907719
3-chloro-N,4-diethylbenzenesulfonamide
CID 165445797
3-chloro-4-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]benzenesulfonamide
CID 106000766
3-chloro-4-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001077
2-chloro-4-(2-methylpropylsulfamoyl)benzoic acid
CID 113437740
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide (CID 107090907) is 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide is CC(C)C(CNS(=O)(=O)c1ccc(CO)c(Cl)c1)C(C)C.
What is the InChIKey of 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide?
The InChIKey is BGPSJRKTMNITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3S/c1-10(2)14(11(3)4)8-17-21(19,20)13-6-5-12(9-18)15(16)7-13/h5-7,10-11,14,17-18H,8-9H2,1-4H3.
What are the key properties of 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide?
3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide has a molecular weight of 333.88 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(hydroxymethyl)-N-(3-methyl-2-propan-2-ylbutyl)benzenesulfonamide is sourced from PubChem (CID 107090907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).