4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide

C16H17N3O4S2 — CID 24642899

IUPAC4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(SCC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H17N3O4S2/c1-11-2-6-13(7-3-11)24-10-15(20)18-19-16(21)12-4-8-14(9-5-12)25(17,22)23/h2-9H,10H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)
InChIKeyMUJMMYGHHHGGJO-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.20
Rot. Bonds5

About 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide

4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide (PubChem CID 24642899) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide
PubChem CID24642899
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(SCC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C16H17N3O4S2/c1-11-2-6-13(7-3-11)24-10-15(20)18-19-16(21)12-4-8-14(9-5-12)25(17,22)23/h2-9H,10H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)
InChIKeyMUJMMYGHHHGGJO-UHFFFAOYSA-N
XLogP1.20
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-methylbenzohydrazide
CID 7479562
2-(4-methylphenyl)sulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146576
3,5-difluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 24642949
3,5-dimethoxy-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 26616798
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299
N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31469976
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
4-methyl-N'-[3-(4-methylphenyl)sulfonylpropanoyl]benzohydrazide
CID 9476163
N-[bis(4-methylphenyl)methyl]-4-sulfamoylbenzamide
CID 21130775
2-(4-sulfamoylphenyl)sulfanylacetic acid
CID 43453735
N-[1-(4-methylphenyl)propyl]-4-sulfamoylbenzamide
CID 24636412
2-(4-methylphenyl)sulfanyl-N-[1-(3-sulfamoylphenyl)ethyl]acetamide
CID 51213545

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide (CID 24642899) is 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide is Cc1ccc(SCC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide?
The InChIKey is MUJMMYGHHHGGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-11-2-6-13(7-3-11)24-10-15(20)18-19-16(21)12-4-8-14(9-5-12)25(17,22)23/h2-9H,10H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23).
What are the key properties of 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide?
4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24642899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).