N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide

C13H20ClNO3S — CID 118188646

IUPACN-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(C(C)O)c1Cl
InChIInChI=1S/C13H20ClNO3S/c1-8-6-7-10(11(9(2)16)12(8)14)19(17,18)15-13(3,4)5/h6-7,9,15-16H,1-5H3
InChIKeyKVYJRPZJWCUQLV-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.78
Rot. Bonds3

About N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide

N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide (PubChem CID 118188646) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide
PubChem CID118188646
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)c(C(C)O)c1Cl
InChIInChI=1S/C13H20ClNO3S/c1-8-6-7-10(11(9(2)16)12(8)14)19(17,18)15-13(3,4)5/h6-7,9,15-16H,1-5H3
InChIKeyKVYJRPZJWCUQLV-UHFFFAOYSA-N
XLogP2.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-chloro-3-methyl-4-propan-2-ylbenzenesulfonamide
CID 118185549
(1S)-1-(2,6-dichloro-3-methylphenyl)ethanol
CID 143190021
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
N-tert-butyl-2-methyl-5-(2-methylpropanoyl)benzenesulfonamide
CID 39418051
(2S)-2-[(2,3-dichloro-4-methylphenyl)sulfonylamino]oxypropanoic acid
CID 167787091
3-chloro-2,4-dimethyl-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzenesulfonamide
CID 118188676
4-(tert-butylsulfamoyl)-N-(5-chloro-2-methylphenyl)benzamide
CID 29411178
N-tert-butyl-5-fluoro-2-methylbenzenesulfonamide
CID 47190028
N-tert-butyl-2-chloro-5-methylbenzenesulfonamide
CID 117064126
2-[3-(tert-butylsulfamoyl)-4-methylphenyl]-N-propan-2-ylacetamide
CID 159113600
(2S)-2-amino-N-[3-(tert-butylsulfamoyl)-4-methylphenyl]-3,3-dimethylbutanamide
CID 119798970
[3-(tert-butylsulfamoyl)-4-methylphenyl]-(2,3-dimethylbutan-2-yloxy)borinic acid
CID 123647380

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide (CID 118188646) is N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C)(C)C)c(C(C)O)c1Cl.
What is the InChIKey of N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is KVYJRPZJWCUQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-8-6-7-10(11(9(2)16)12(8)14)19(17,18)15-13(3,4)5/h6-7,9,15-16H,1-5H3.
What are the key properties of N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide?
N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-chloro-2-(1-hydroxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118188646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).