4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline

C10H10ClNO2S — CID 146083075

IUPAC4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H10ClNO2S/c1-3-6-12-8-4-5-9(11)10(7-8)15(2,13)14/h1,4-5,7,12H,6H2,2H3
InChIKeyUHBXPNDFINGKEP-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.79
Rot. Bonds3

About 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline

4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline (PubChem CID 146083075) has the molecular formula C10H10ClNO2S and a molecular weight of 243.72 g/mol. Its IUPAC name is 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline.

Molecular Properties

Compound Name4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline
PubChem CID146083075
Molecular FormulaC10H10ClNO2S
Molecular Weight243.72 g/mol
Exact Mass243.01
IUPAC Name4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline
SMILESC#CCNc1ccc(Cl)c(S(C)(=O)=O)c1
InChIInChI=1S/C10H10ClNO2S/c1-3-6-12-8-4-5-9(11)10(7-8)15(2,13)14/h1,4-5,7,12H,6H2,2H3
InChIKeyUHBXPNDFINGKEP-UHFFFAOYSA-N
XLogP1.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-4-(prop-2-ynylamino)phenyl]methanesulfonamide
CID 63953895
4-chloro-3-methylsulfonylbenzenesulfonyl chloride
CID 54596108
4-chloro-3-methylsulfonylbenzohydrazide
CID 43091103
4-(benzenesulfonyl)-N-prop-2-ynylaniline
CID 10849733
N-[4-chloro-3-(prop-2-ynylamino)phenyl]propanamide
CID 63952872
1-chloro-4,5-dimethyl-2-methylsulfonylbenzene
CID 22101507
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803
4-chloro-N-(3-chloro-4-cyanophenyl)-3-methylsulfonylbenzamide
CID 26699911
N-prop-2-ynylquinoxalin-6-amine
CID 63953900
4-bromo-2-chloro-N-prop-2-ynylaniline
CID 62140498

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline?
The IUPAC name of 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline (CID 146083075) is 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline.
What is the SMILES notation for 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline?
The canonical SMILES for 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline is C#CCNc1ccc(Cl)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline?
The InChIKey is UHBXPNDFINGKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2S/c1-3-6-12-8-4-5-9(11)10(7-8)15(2,13)14/h1,4-5,7,12H,6H2,2H3.
What are the key properties of 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline?
4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline has a molecular weight of 243.72 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methylsulfonyl-N-prop-2-ynylaniline is sourced from PubChem (CID 146083075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).