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

C16H17ClN2O4S2 — CID 126508087

IUPAC4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23)
InChIKeyBMTAXVGCZUSPJX-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.25
Rot. Bonds7

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

4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide (PubChem CID 126508087) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
PubChem CID126508087
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl
InChIInChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23)
InChIKeyBMTAXVGCZUSPJX-UHFFFAOYSA-N
XLogP2.25
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloranyl-2-cyclohexylsulfanyl-~{N}-(2-hydroxyethyl)-5-sulfamoyl-benzamide
CID 126508406
N-butyl-4-chloro-2-(2-phenylethylsulfanyl)-5-sulfamoylbenzamide
CID 126508480
Methyl 4-[(4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-phenyl)carbonylamino]butanoate
CID 126508837
N-butyl-4-chloro-2-cyclohexylsulfanyl-5-sulfamoylbenzamide
CID 126509009
4-chloranyl-~{N}-(2-hydroxyethyl)-2-(phenylsulfonyl)-5-sulfamoyl-benzamide
CID 126509224
3-[(4-Chloro-2-phenylsulfanyl-5-sulfamoyl-benzoyl)amino]propyl acetate
CID 126506968
Methyl 4-[(2-benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507285
2-benzylsulfonyl-4-chloro-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
CID 126507400
4-chloro-N-(2-hydroxyethyl)-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126507415
2-benzylsulfanyl-N-butyl-4-chloro-5-sulfamoylbenzamide
CID 126507531
Methyl 4-[(2-benzylsulfanyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoate
CID 126507693
4-[(2-Benzylsulfonyl-4-chloro-5-sulfamoylbenzoyl)amino]butanoic acid
CID 126507792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
The IUPAC name of 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide (CID 126508087) is 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide.
What is the SMILES notation for 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
The canonical SMILES for 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCCCO)c(Sc2ccccc2)cc1Cl.
What is the InChIKey of 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
The InChIKey is BMTAXVGCZUSPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c17-13-10-14(24-11-5-2-1-3-6-11)12(9-15(13)25(18,22)23)16(21)19-7-4-8-20/h1-3,5-6,9-10,20H,4,7-8H2,(H,19,21)(H2,18,22,23).
What are the key properties of 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide?
4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide has a molecular weight of 400.91 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-hydroxypropyl)-2-phenylsulfanyl-5-sulfamoylbenzamide is sourced from PubChem (CID 126508087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).