N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide

C11H11Cl2NO2S — CID 56765741

IUPACN-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1cc(C)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-3-4-5-14-17(15,16)11-6-8(2)9(12)7-10(11)13/h1,6-7,14H,4-5H2,2H3
InChIKeyFAAQEGJVBZWTQG-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.60
Rot. Bonds4

About N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide

N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide (PubChem CID 56765741) has the molecular formula C11H11Cl2NO2S and a molecular weight of 292.19 g/mol. Its IUPAC name is N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide
PubChem CID56765741
Molecular FormulaC11H11Cl2NO2S
Molecular Weight292.19 g/mol
Exact Mass290.99
IUPAC NameN-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide
SMILESC#CCCNS(=O)(=O)c1cc(C)c(Cl)cc1Cl
InChIInChI=1S/C11H11Cl2NO2S/c1-3-4-5-14-17(15,16)11-6-8(2)9(12)7-10(11)13/h1,6-7,14H,4-5H2,2H3
InChIKeyFAAQEGJVBZWTQG-UHFFFAOYSA-N
XLogP2.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-methyl-N-(3-propoxypropyl)benzenesulfonamide
CID 3830031
2,5-dichloro-N-dodecyl-4-methylbenzenesulfonamide
CID 59079350
2,4-dichloro-N-[2-(furan-3-yl)ethyl]-5-methylbenzenesulfonamide
CID 90558451
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
2,4-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]-5-methylbenzenesulfonamide
CID 56765216
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
2-chloro-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 165483617
N-but-3-ynyl-2-methoxy-5-methylbenzenesulfonamide
CID 90537993
2,4-dichloro-5-methyl-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 25041194
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
4-chloro-N-hexyl-2,5-dimethylbenzenesulfonamide
CID 19681262
2,4-dichloro-5-methyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 121124008

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide?
The IUPAC name of N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide (CID 56765741) is N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide?
The canonical SMILES for N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide is C#CCCNS(=O)(=O)c1cc(C)c(Cl)cc1Cl.
What is the InChIKey of N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide?
The InChIKey is FAAQEGJVBZWTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2S/c1-3-4-5-14-17(15,16)11-6-8(2)9(12)7-10(11)13/h1,6-7,14H,4-5H2,2H3.
What are the key properties of N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide?
N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide has a molecular weight of 292.19 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2,4-dichloro-5-methylbenzenesulfonamide is sourced from PubChem (CID 56765741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).