2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide

C16H17ClN2O6S2 — CID 126507846

IUPAC2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2O6S2/c17-13-10-14(26(22,23)11-5-2-1-3-6-11)12(9-15(13)27(18,24)25)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,24,25)
InChIKeySMISDIGCWQEHKF-UHFFFAOYSA-N
MW432.91 g/mol
LogP0.93
Rot. Bonds7

About 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide

2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide (PubChem CID 126507846) has the molecular formula C16H17ClN2O6S2 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
PubChem CID126507846
Molecular FormulaC16H17ClN2O6S2
Molecular Weight432.91 g/mol
Exact Mass432.02
IUPAC Name2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2O6S2/c17-13-10-14(26(22,23)11-5-2-1-3-6-11)12(9-15(13)27(18,24)25)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,24,25)
InChIKeySMISDIGCWQEHKF-UHFFFAOYSA-N
XLogP0.93
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
The IUPAC name of 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide (CID 126507846) is 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
The canonical SMILES for 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
The InChIKey is SMISDIGCWQEHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O6S2/c17-13-10-14(26(22,23)11-5-2-1-3-6-11)12(9-15(13)27(18,24)25)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,24,25).
What are the key properties of 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide?
2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide has a molecular weight of 432.91 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-chloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 126507846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).