N-butyl-2-chloro-5-propanoylbenzenesulfonamide

C13H18ClNO3S — CID 39431604

IUPACN-butyl-2-chloro-5-propanoylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C(=O)CC)ccc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-3-5-8-15-19(17,18)13-9-10(12(16)4-2)6-7-11(13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyIYUYZAQNURMKAH-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.01
Rot. Bonds7

About N-butyl-2-chloro-5-propanoylbenzenesulfonamide

N-butyl-2-chloro-5-propanoylbenzenesulfonamide (PubChem CID 39431604) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-butyl-2-chloro-5-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-2-chloro-5-propanoylbenzenesulfonamide
PubChem CID39431604
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-butyl-2-chloro-5-propanoylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C(=O)CC)ccc1Cl
InChIInChI=1S/C13H18ClNO3S/c1-3-5-8-15-19(17,18)13-9-10(12(16)4-2)6-7-11(13)14/h6-7,9,15H,3-5,8H2,1-2H3
InChIKeyIYUYZAQNURMKAH-UHFFFAOYSA-N
XLogP3.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

Computed Properties (RDKit)

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

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Related Compounds

3-(butylsulfamoyl)-4-chlorobenzoyl chloride
CID 21316600
2-methoxy-N-pentyl-5-propanoylbenzenesulfonamide
CID 39454552
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
3-(tert-butylsulfamoyl)-4-chloro-N-propylbenzamide
CID 34827308
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
4-chloro-3-(pent-4-ynylsulfamoyl)benzoic acid
CID 114159893
3-(5-carboxylatopentylsulfamoyl)-4-chlorobenzoate
CID 2133289
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
4-chloro-3-(hex-5-ynylsulfamoyl)benzoic acid
CID 106208979
4-amino-N-butyl-2,5-dichlorobenzenesulfonamide
CID 70634654
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
4-chloro-3-(3-methylsulfanylpropylsulfamoyl)benzenecarbothioamide
CID 80704800

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-5-propanoylbenzenesulfonamide?
The IUPAC name of N-butyl-2-chloro-5-propanoylbenzenesulfonamide (CID 39431604) is N-butyl-2-chloro-5-propanoylbenzenesulfonamide.
What is the SMILES notation for N-butyl-2-chloro-5-propanoylbenzenesulfonamide?
The canonical SMILES for N-butyl-2-chloro-5-propanoylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(C(=O)CC)ccc1Cl.
What is the InChIKey of N-butyl-2-chloro-5-propanoylbenzenesulfonamide?
The InChIKey is IYUYZAQNURMKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-3-5-8-15-19(17,18)13-9-10(12(16)4-2)6-7-11(13)14/h6-7,9,15H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-2-chloro-5-propanoylbenzenesulfonamide?
N-butyl-2-chloro-5-propanoylbenzenesulfonamide has a molecular weight of 303.81 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-5-propanoylbenzenesulfonamide is sourced from PubChem (CID 39431604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).