(E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine

C10H12ClNO2S — CID 117366846

IUPAC(E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCS(=O)(=O)c1cc(Cl)cc(/C=C/CN)c1
InChIInChI=1S/C10H12ClNO2S/c1-15(13,14)10-6-8(3-2-4-12)5-9(11)7-10/h2-3,5-7H,4,12H2,1H3/b3-2+
InChIKeyMBHJEHRRSCDGGP-NSCUHMNNSA-N
MW245.73 g/mol
LogP1.72
Rot. Bonds3

About (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine

(E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine (PubChem CID 117366846) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine
PubChem CID117366846
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name(E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine
SMILESCS(=O)(=O)c1cc(Cl)cc(/C=C/CN)c1
InChIInChI=1S/C10H12ClNO2S/c1-15(13,14)10-6-8(3-2-4-12)5-9(11)7-10/h2-3,5-7H,4,12H2,1H3/b3-2+
InChIKeyMBHJEHRRSCDGGP-NSCUHMNNSA-N
XLogP1.72
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[(3-chloro-5-methylsulfonylphenyl)methyl]hydroxylamine
CID 117343929
(E)-3-(3-fluoro-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117330415
(E)-3-(3-bromo-4-methylsulfonylphenyl)prop-2-en-1-amine
CID 117468724
(E)-3-[3-chloro-5-(cyclobutylmethoxy)phenyl]prop-2-en-1-amine
CID 117382831
(Z)-3-(4-chlorophenyl)prop-2-en-1-amine
CID 58952108
(E)-3-(3,5-difluoro-4-methylphenyl)prop-2-en-1-amine
CID 117279410
3-(2-methylsulfonylphenyl)prop-2-en-1-amine
CID 131406462
4-(3-aminoprop-1-enyl)-2-chloro-6-methoxyphenol
CID 169464704
(E)-3-(5-bromo-2-methylsulfonylphenyl)prop-2-en-1-amine
CID 117468723
2-(3-chloro-5-methylsulfonylphenyl)propan-1-ol
CID 117374989
2-(3-chloro-5-methylsulfonylphenyl)acetic acid
CID 84706693
4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine (CID 117366846) is (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine is CS(=O)(=O)c1cc(Cl)cc(/C=C/CN)c1.
What is the InChIKey of (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine?
The InChIKey is MBHJEHRRSCDGGP-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-15(13,14)10-6-8(3-2-4-12)5-9(11)7-10/h2-3,5-7H,4,12H2,1H3/b3-2+.
What are the key properties of (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine?
(E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine has a molecular weight of 245.73 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methylsulfonylphenyl)prop-2-en-1-amine is sourced from PubChem (CID 117366846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).