2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide

C16H20N2O6S3 — CID 55904615

IUPAC2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H20N2O6S3/c1-11-7-8-14(25(3,19)20)10-16(11)27(23,24)18-12(2)13-5-4-6-15(9-13)26(17,21)22/h4-10,12,18H,1-3H3,(H2,17,21,22)
InChIKeyQPCCCXPCQFWQDC-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.09
Rot. Bonds6

About 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide

2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide (PubChem CID 55904615) has the molecular formula C16H20N2O6S3 and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
PubChem CID55904615
Molecular FormulaC16H20N2O6S3
Molecular Weight432.55 g/mol
Exact Mass432.05
IUPAC Name2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(C)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C16H20N2O6S3/c1-11-7-8-14(25(3,19)20)10-16(11)27(23,24)18-12(2)13-5-4-6-15(9-13)26(17,21)22/h4-10,12,18H,1-3H3,(H2,17,21,22)
InChIKeyQPCCCXPCQFWQDC-UHFFFAOYSA-N
XLogP1.09
TPSA140.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dimethyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 18096876
2,3,5,6-tetramethyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 51249257
3-[1-[(4-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 51249256
3,5-difluoro-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide
CID 51278324
3-[1-(3,4-dimethylanilino)ethyl]benzenesulfonamide
CID 43761911
2-methyl-5-methylsulfonylbenzenesulfonamide
CID 597880
5-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 61106723
3-[1-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 43232021
3-[1-(2-sulfamoylethylamino)ethyl]benzenesulfonamide
CID 43777275
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
3-N,4-dimethylbenzene-1,3-disulfonamide
CID 43363677
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide (CID 55904615) is 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide is Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NC(C)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide?
The InChIKey is QPCCCXPCQFWQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S3/c1-11-7-8-14(25(3,19)20)10-16(11)27(23,24)18-12(2)13-5-4-6-15(9-13)26(17,21)22/h4-10,12,18H,1-3H3,(H2,17,21,22).
What are the key properties of 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide?
2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-N-[1-(3-sulfamoylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 55904615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).