4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide

C12H17ClN2O3S — CID 19834398

IUPAC4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide
SMILESNc1ccc(C(=O)NCCCS(=O)(=O)CCCl)cc1
InChIInChI=1S/C12H17ClN2O3S/c13-6-9-19(17,18)8-1-7-15-12(16)10-2-4-11(14)5-3-10/h2-5H,1,6-9,14H2,(H,15,16)
InChIKeyKPZGVHPDUQQQJR-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.04
Rot. Bonds7

About 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide

4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide (PubChem CID 19834398) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide
PubChem CID19834398
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide
SMILESNc1ccc(C(=O)NCCCS(=O)(=O)CCCl)cc1
InChIInChI=1S/C12H17ClN2O3S/c13-6-9-19(17,18)8-1-7-15-12(16)10-2-4-11(14)5-3-10/h2-5H,1,6-9,14H2,(H,15,16)
InChIKeyKPZGVHPDUQQQJR-UHFFFAOYSA-N
XLogP1.04
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N,N-bis[3-(2-chloroethylsulfonyl)propyl]benzamide
CID 19834400
3-amino-N-[2-(2-chloroethylsulfonyl)ethyl]-4-methylbenzamide
CID 19830172
4-amino-N-[2-(methylsulfamoyl)ethyl]benzamide
CID 106332797
4-amino-N-(3-methylsulfanylpropyl)benzamide
CID 63981762
4-iodo-N-(3-methylsulfonylpropyl)benzamide
CID 47261727
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209
4-(chloromethyl)-N-(2-methylsulfonylethyl)benzamide
CID 54931961
4-amino-N-[[(4-aminobenzoyl)amino]methyl]benzamide
CID 22949694
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
4-amino-N-(6-methylheptyl)benzamide
CID 22753103

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide?
The IUPAC name of 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide (CID 19834398) is 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide?
The canonical SMILES for 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide is Nc1ccc(C(=O)NCCCS(=O)(=O)CCCl)cc1.
What is the InChIKey of 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide?
The InChIKey is KPZGVHPDUQQQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c13-6-9-19(17,18)8-1-7-15-12(16)10-2-4-11(14)5-3-10/h2-5H,1,6-9,14H2,(H,15,16).
What are the key properties of 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide?
4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide has a molecular weight of 304.80 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-(2-chloroethylsulfonyl)propyl]benzamide is sourced from PubChem (CID 19834398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).