4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide

C9H9ClN2O2S — CID 115329264

IUPAC4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2S/c1-2-5-12-15(13,14)7-3-4-9(11)8(10)6-7/h1,3-4,6,12H,5,11H2
InChIKeyWIBYTYOUVSPEOO-UHFFFAOYSA-N
MW244.70 g/mol
LogP0.83
Rot. Bonds3

About 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide

4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 115329264) has the molecular formula C9H9ClN2O2S and a molecular weight of 244.70 g/mol. Its IUPAC name is 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide
PubChem CID115329264
Molecular FormulaC9H9ClN2O2S
Molecular Weight244.70 g/mol
Exact Mass244.01
IUPAC Name4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C9H9ClN2O2S/c1-2-5-12-15(13,14)7-3-4-9(11)8(10)6-7/h1,3-4,6,12H,5,11H2
InChIKeyWIBYTYOUVSPEOO-UHFFFAOYSA-N
XLogP0.83
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 50.83
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-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
4-amino-3-chloro-N-[[1-(dimethylamino)cyclopentyl]methyl]benzenesulfonamide
CID 83113474
2-amino-4,6-dichloro-N-prop-2-ynylbenzenesulfonamide
CID 61111383
4-amino-3-chloro-N-[(1-methylpiperidin-2-yl)methyl]benzenesulfonamide
CID 115329954
4-amino-3-chloro-N-(2-pyridin-1-ium-1-ylethyl)benzenesulfonamide
CID 70579139
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
4-amino-3-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 115329878
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
4-amino-3-chloro-N-(5-methylhexan-2-yl)benzenesulfonamide
CID 115330116
4-amino-3-chloro-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 113288438
4-amino-3-chloro-N-(1,2,4-oxadiazol-3-ylmethyl)benzenesulfonamide
CID 106402302

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide (CID 115329264) is 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is WIBYTYOUVSPEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2S/c1-2-5-12-15(13,14)7-3-4-9(11)8(10)6-7/h1,3-4,6,12H,5,11H2.
What are the key properties of 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide?
4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 244.70 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 115329264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).