3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide

C14H11ClN2O2S — CID 61111579

IUPAC3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C14H11ClN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-13(15)14(16)9-12/h1,3-9,17H,16H2
InChIKeyRWNXCTHEXRZDBO-UHFFFAOYSA-N
MW306.77 g/mol
LogP2.70
Rot. Bonds3

About 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide

3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide (PubChem CID 61111579) has the molecular formula C14H11ClN2O2S and a molecular weight of 306.77 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
PubChem CID61111579
Molecular FormulaC14H11ClN2O2S
Molecular Weight306.77 g/mol
Exact Mass306.02
IUPAC Name3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C14H11ClN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-13(15)14(16)9-12/h1,3-9,17H,16H2
InChIKeyRWNXCTHEXRZDBO-UHFFFAOYSA-N
XLogP2.70
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
CID 82844472
3-amino-4-chloro-N-phenylbenzenesulfonamide
CID 2873180
6-chloro-N-(3-ethynylphenyl)pyridine-3-sulfonamide
CID 24689721
2,5-dichloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 30284577
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
CID 61112716
2-chloro-5-cyano-N-(3-ethynylphenyl)benzenesulfonamide
CID 80696556
2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
3-amino-4-chloro-N-(2,6-dibromophenyl)benzenesulfonamide
CID 107596352
2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61113465
3-amino-4-chloro-N-thiophen-3-ylbenzenesulfonamide
CID 66350781

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide (CID 61111579) is 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide?
The InChIKey is RWNXCTHEXRZDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S/c1-2-10-4-3-5-11(8-10)17-20(18,19)12-6-7-13(15)14(16)9-12/h1,3-9,17H,16H2.
What are the key properties of 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide?
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide has a molecular weight of 306.77 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide is sourced from PubChem (CID 61111579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).