2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide

C9H7BrClNO2S — CID 130506038

IUPAC2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1c(Cl)cccc1Br
InChIInChI=1S/C9H7BrClNO2S/c1-2-6-12-15(13,14)9-7(10)4-3-5-8(9)11/h1,3-5,12H,6H2
InChIKeyXVSMACBVGCDHGK-UHFFFAOYSA-N
MW308.58 g/mol
LogP2.01
Rot. Bonds3

About 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide

2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 130506038) has the molecular formula C9H7BrClNO2S and a molecular weight of 308.58 g/mol. Its IUPAC name is 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide
PubChem CID130506038
Molecular FormulaC9H7BrClNO2S
Molecular Weight308.58 g/mol
Exact Mass306.91
IUPAC Name2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1c(Cl)cccc1Br
InChIInChI=1S/C9H7BrClNO2S/c1-2-6-12-15(13,14)9-7(10)4-3-5-8(9)11/h1,3-5,12H,6H2
InChIKeyXVSMACBVGCDHGK-UHFFFAOYSA-N
XLogP2.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-chloro-N-(cyanomethyl)benzenesulfonamide
CID 130505982
2-bromo-6-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzenesulfonamide
CID 114269329
2-amino-6-methyl-N-prop-2-ynylbenzenesulfonamide
CID 61112321
2-bromo-6-chloro-N-(4,5-dimethyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 100742356
2-[(2,6-dichlorophenyl)sulfonylamino]ethyl-dimethylazanium
CID 2128469
2-amino-4,6-dichloro-N-prop-2-ynylbenzenesulfonamide
CID 61111383
(2R)-2-[(2-bromo-6-chlorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 120782373
2-bromo-N-(3-bromo-2-pyridinyl)-6-chlorobenzenesulfonamide
CID 114269290
2,6-dichloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606022
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
CID 115328871
4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide
CID 115329264
5-amino-2-bromo-N-prop-2-ynylbenzenesulfonamide
CID 65207005

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide (CID 130506038) is 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1c(Cl)cccc1Br.
What is the InChIKey of 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XVSMACBVGCDHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO2S/c1-2-6-12-15(13,14)9-7(10)4-3-5-8(9)11/h1,3-5,12H,6H2.
What are the key properties of 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide?
2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 308.58 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-chloro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 130506038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).