2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide

C16H17BrN2O6S2 — CID 126509348

IUPAC2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C16H17BrN2O6S2/c17-13-9-14(26(22,23)10-11-4-2-1-3-5-11)12(16(21)19-6-7-20)8-15(13)27(18,24)25/h1-5,8-9,20H,6-7,10H2,(H,19,21)(H2,18,24,25)
InChIKeyPYLVVDNHUGVMGF-UHFFFAOYSA-N
MW477.36 g/mol
LogP0.79
Rot. Bonds7

About 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide

2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide (PubChem CID 126509348) has the molecular formula C16H17BrN2O6S2 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
PubChem CID126509348
Molecular FormulaC16H17BrN2O6S2
Molecular Weight477.36 g/mol
Exact Mass475.97
IUPAC Name2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Br
InChIInChI=1S/C16H17BrN2O6S2/c17-13-9-14(26(22,23)10-11-4-2-1-3-5-11)12(16(21)19-6-7-20)8-15(13)27(18,24)25/h1-5,8-9,20H,6-7,10H2,(H,19,21)(H2,18,24,25)
InChIKeyPYLVVDNHUGVMGF-UHFFFAOYSA-N
XLogP0.79
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508116
2-benzylsulfonyl-N-(2-phenylethyl)benzamide
CID 5297896
4-bromo-N-butyl-2-cyclohexylsulfonyl-5-sulfamoylbenzamide
CID 126508968
4-bromo-2-fluoro-N-(3-methylbutyl)-5-sulfamoylbenzamide
CID 65374809
3-benzylsulfonylnaphthalene-2-carboxylic acid
CID 159522049
N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
N-(3-methylbutyl)-2-sulfamoylbenzamide
CID 43164717
1-benzylsulfonyl-2-bromo-4-(isocyanomethyl)benzene
CID 141278154
2-benzylsulfonylbenzoic acid
CID 561426
5-(benzylsulfamoyl)-N-(2-hydroxyethyl)-2-methylbenzamide
CID 71903697
5-benzyl-2-hydroxy-N-(2-sulfamoylethyl)benzamide
CID 51107521
2,4-dichloro-N-(3-hydroxypropyl)-5-sulfamoylbenzamide
CID 126508709

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide?
The IUPAC name of 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide (CID 126509348) is 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide.
What is the SMILES notation for 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide?
The canonical SMILES for 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Br.
What is the InChIKey of 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide?
The InChIKey is PYLVVDNHUGVMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O6S2/c17-13-9-14(26(22,23)10-11-4-2-1-3-5-11)12(16(21)19-6-7-20)8-15(13)27(18,24)25/h1-5,8-9,20H,6-7,10H2,(H,19,21)(H2,18,24,25).
What are the key properties of 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide?
2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide has a molecular weight of 477.36 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-4-bromo-N-(2-hydroxyethyl)-5-sulfamoylbenzamide is sourced from PubChem (CID 126509348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).