3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide

C12H13ClN2O3S — CID 106222478

IUPAC3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide
SMILESC#CCCCNC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H13ClN2O3S/c1-2-3-4-5-15-12(16)9-6-10(13)8-11(7-9)19(14,17)18/h1,6-8H,3-5H2,(H,15,16)(H2,14,17,18)
InChIKeyDBYUGWCIVWYFCM-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.13
Rot. Bonds5

About 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide

3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide (PubChem CID 106222478) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide
PubChem CID106222478
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide
SMILESC#CCCCNC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H13ClN2O3S/c1-2-3-4-5-15-12(16)9-6-10(13)8-11(7-9)19(14,17)18/h1,6-8H,3-5H2,(H,15,16)(H2,14,17,18)
InChIKeyDBYUGWCIVWYFCM-UHFFFAOYSA-N
XLogP1.13
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-butyl-3-chloro-5-sulfamoylbenzamide
CID 65374212
3-chloro-N-(4-methylpentyl)-5-sulfamoylbenzamide
CID 65386747
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
N-but-3-ynyl-3-chloro-5-methylbenzamide
CID 81002293
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
3-chloro-N-(1-methylcyclopentyl)-5-sulfamoylbenzamide
CID 65379790
3,4,5-trifluoro-N-pent-4-ynylbenzamide
CID 103708893
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
CID 106208113
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776
3,4-dichloro-5-nitro-N-pent-4-ynylbenzamide
CID 103714368
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106
N-hexyl-3-methyl-5-sulfamoylbenzamide
CID 65380984

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide?
The IUPAC name of 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide (CID 106222478) is 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide.
What is the SMILES notation for 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide?
The canonical SMILES for 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide is C#CCCCNC(=O)c1cc(Cl)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide?
The InChIKey is DBYUGWCIVWYFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-2-3-4-5-15-12(16)9-6-10(13)8-11(7-9)19(14,17)18/h1,6-8H,3-5H2,(H,15,16)(H2,14,17,18).
What are the key properties of 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide?
3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide has a molecular weight of 300.77 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-pent-4-ynyl-5-sulfamoylbenzamide is sourced from PubChem (CID 106222478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).