7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide

C15H23ClN2O2S — CID 119790101

IUPAC7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
SMILESCS(=O)Cc1cc(NC(=O)CCCCCCN)ccc1Cl
InChIInChI=1S/C15H23ClN2O2S/c1-21(20)11-12-10-13(7-8-14(12)16)18-15(19)6-4-2-3-5-9-17/h7-8,10H,2-6,9,11,17H2,1H3,(H,18,19)
InChIKeyKHHKMUZPSLGKSF-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.07
Rot. Bonds9

About 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide

7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide (PubChem CID 119790101) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
PubChem CID119790101
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide
SMILESCS(=O)Cc1cc(NC(=O)CCCCCCN)ccc1Cl
InChIInChI=1S/C15H23ClN2O2S/c1-21(20)11-12-10-13(7-8-14(12)16)18-15(19)6-4-2-3-5-9-17/h7-8,10H,2-6,9,11,17H2,1H3,(H,18,19)
InChIKeyKHHKMUZPSLGKSF-UHFFFAOYSA-N
XLogP3.07
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]butanamide;hydrochloride
CID 119327327
5-(6-aminohexanoylamino)-2-chlorobenzamide
CID 43707251
5-(6-aminohexanoylamino)-2-chlorobenzoic acid
CID 43714090
N-(5-acetamido-2-chlorophenyl)-7-aminoheptanamide;hydrochloride
CID 119707605
5-(4-aminobutanoylamino)-2-chlorobenzamide
CID 43707268
6-amino-N-(3-chloro-4-propan-2-yloxyphenyl)hexanamide
CID 43712013
4-amino-N-(3,4-dichlorophenyl)butanamide;hydrochloride
CID 119262031
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520506
1-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119790098
3-[[5-(6-aminohexanoylamino)-2-chlorobenzoyl]amino]propanoic acid
CID 19996441
2-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119790140
7-amino-N-[4-chloro-3-(diethylsulfamoyl)phenyl]heptanamide;hydrochloride
CID 119679881

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide?
The IUPAC name of 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide (CID 119790101) is 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide.
What is the SMILES notation for 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide?
The canonical SMILES for 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide is CS(=O)Cc1cc(NC(=O)CCCCCCN)ccc1Cl.
What is the InChIKey of 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide?
The InChIKey is KHHKMUZPSLGKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-21(20)11-12-10-13(7-8-14(12)16)18-15(19)6-4-2-3-5-9-17/h7-8,10H,2-6,9,11,17H2,1H3,(H,18,19).
What are the key properties of 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide?
7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide has a molecular weight of 330.88 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[4-chloro-3-(methylsulfinylmethyl)phenyl]heptanamide is sourced from PubChem (CID 119790101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).