N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide

C17H19N3O4S2 — CID 31469976

IUPACN-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
SMILESCc1ccc(SCC(=O)NNC(=O)c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O4S2/c1-12-6-8-15(9-7-12)25-11-16(21)18-19-17(22)13-4-3-5-14(10-13)20-26(2,23)24/h3-10,20H,11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMSMHSTHJPWELBU-UHFFFAOYSA-N
MW393.49 g/mol
LogP1.92
Rot. Bonds6

About N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide

N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide (PubChem CID 31469976) has the molecular formula C17H19N3O4S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
PubChem CID31469976
Molecular FormulaC17H19N3O4S2
Molecular Weight393.49 g/mol
Exact Mass393.08
IUPAC NameN-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
SMILESCc1ccc(SCC(=O)NNC(=O)c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19N3O4S2/c1-12-6-8-15(9-7-12)25-11-16(21)18-19-17(22)13-4-3-5-14(10-13)20-26(2,23)24/h3-10,20H,11H2,1-2H3,(H,18,21)(H,19,22)
InChIKeyMSMHSTHJPWELBU-UHFFFAOYSA-N
XLogP1.92
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 51.92
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-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 3186732
N-[3-[[[2-(4-chlorophenyl)sulfanylacetyl]amino]carbamoyl]phenyl]thiophene-2-sulfonamide
CID 166191023
N-[3-[[[2-(4-fluorophenyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31726265
3,5-difluoro-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 24642949
4-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]benzenesulfonamide
CID 24642899
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16562317
N'-[2-(4-fluorophenyl)sulfanylacetyl]-4-methylbenzohydrazide
CID 7479562
3-(2,3-dihydroindol-1-ylsulfonyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 26616833
3,5-dimethoxy-N'-[2-(4-methylphenyl)sulfanylacetyl]benzohydrazide
CID 26616798
N-[3-[[[2-(1-adamantyl)acetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 18107728
N,N-dimethyl-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 32849543
N'-acetyl-2-(4-methylphenyl)sulfanylacetohydrazide
CID 17394299

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide (CID 31469976) is N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide is Cc1ccc(SCC(=O)NNC(=O)c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide?
The InChIKey is MSMHSTHJPWELBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S2/c1-12-6-8-15(9-7-12)25-11-16(21)18-19-17(22)13-4-3-5-14(10-13)20-26(2,23)24/h3-10,20H,11H2,1-2H3,(H,18,21)(H,19,22).
What are the key properties of N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide?
N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide has a molecular weight of 393.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 31469976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).