N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide

C13H18ClNO3S — CID 70967988

IUPACN-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-5-12(16)10-8-9(6-7-11(10)14)19(17,18)15-13(2,3)4/h6-8,15H,5H2,1-4H3
InChIKeyPNTSOQFQPWMZSD-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.01
Rot. Bonds4

About N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide

N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide (PubChem CID 70967988) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
PubChem CID70967988
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-5-12(16)10-8-9(6-7-11(10)14)19(17,18)15-13(2,3)4/h6-8,15H,5H2,1-4H3
InChIKeyPNTSOQFQPWMZSD-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-tert-butyl-4-chlorobenzenesulfonamide
CID 106545074
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422612
3-(2-bromoacetyl)-4-chloro-N-methylbenzenesulfonamide
CID 20527440
5-[3-(tert-butylsulfamoyl)phenyl]-2-chlorobenzoic acid
CID 53229010
3-[(3,4-dichlorophenyl)sulfonylamino]-2,2,3-trimethylbutanoic acid
CID 65265968
2,4-dichloro-N-methyl-5-propanoylbenzenesulfonamide
CID 70931275
3-[4-(tert-butylsulfamoyl)phenyl]-4-chlorobenzoic acid
CID 53229046
2-[(3,4-dichlorophenyl)sulfonylamino]-2-methylpentanoic acid
CID 43619247
5-(tert-butylsulfamoyl)-N-[3-chloro-4-(diethylcarbamoyl)phenyl]-2-methylbenzamide
CID 55673324
2-bromo-5-(tert-butylsulfamoyl)-N-[(2R)-pentan-2-yl]benzamide
CID 32537367
3-bromo-4-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzenesulfonamide
CID 106546665

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide (CID 70967988) is N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide is CCC(=O)c1cc(S(=O)(=O)NC(C)(C)C)ccc1Cl.
What is the InChIKey of N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide?
The InChIKey is PNTSOQFQPWMZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-5-12(16)10-8-9(6-7-11(10)14)19(17,18)15-13(2,3)4/h6-8,15H,5H2,1-4H3.
What are the key properties of N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide?
N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-chloro-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 70967988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).