5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide

C16H15N3O6S — CID 9084706

IUPAC5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O
InChIInChI=1S/C16H15N3O6S/c1-9-2-3-11(7-14(9)26(17,22)23)16(21)19-18-15(20)10-4-5-12-13(6-10)25-8-24-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)
InChIKeyGTKHKVPXJWIUNQ-UHFFFAOYSA-N
MW377.38 g/mol
LogP0.45
Rot. Bonds3

About 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide

5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide (PubChem CID 9084706) has the molecular formula C16H15N3O6S and a molecular weight of 377.38 g/mol. Its IUPAC name is 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
PubChem CID9084706
Molecular FormulaC16H15N3O6S
Molecular Weight377.38 g/mol
Exact Mass377.07
IUPAC Name5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O
InChIInChI=1S/C16H15N3O6S/c1-9-2-3-11(7-14(9)26(17,22)23)16(21)19-18-15(20)10-4-5-12-13(6-10)25-8-24-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23)
InChIKeyGTKHKVPXJWIUNQ-UHFFFAOYSA-N
XLogP0.45
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 17436088
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
CID 49014753
3-(1,3-benzodioxol-5-ylsulfamoyl)-4-methylbenzoic acid
CID 8822258
2-methyl-5-[(2,3,4,5,6-pentafluoroanilino)carbamoyl]benzenesulfonamide
CID 9089044
2-methyl-5-[(thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 9085464
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
4-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethoxy]benzenesulfonamide
CID 47091237
4-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 18159216
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide (CID 9084706) is 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide is Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1S(N)(=O)=O.
What is the InChIKey of 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide?
The InChIKey is GTKHKVPXJWIUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6S/c1-9-2-3-11(7-14(9)26(17,22)23)16(21)19-18-15(20)10-4-5-12-13(6-10)25-8-24-12/h2-7H,8H2,1H3,(H,18,20)(H,19,21)(H2,17,22,23).
What are the key properties of 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide?
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide has a molecular weight of 377.38 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 9084706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).