N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide

C16H14ClN3O6S — CID 49014753

IUPACN-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C16H14ClN3O6S/c1-27(23,24)20-12-6-9(2-4-11(12)17)15(21)18-19-16(22)10-3-5-13-14(7-10)26-8-25-13/h2-7,20H,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyRFSXKVZNOUNFBM-UHFFFAOYSA-N
MW411.82 g/mol
LogP1.51
Rot. Bonds4

About N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide

N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide (PubChem CID 49014753) has the molecular formula C16H14ClN3O6S and a molecular weight of 411.82 g/mol. Its IUPAC name is N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
PubChem CID49014753
Molecular FormulaC16H14ClN3O6S
Molecular Weight411.82 g/mol
Exact Mass411.03
IUPAC NameN-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C16H14ClN3O6S/c1-27(23,24)20-12-6-9(2-4-11(12)17)15(21)18-19-16(22)10-3-5-13-14(7-10)26-8-25-13/h2-7,20H,8H2,1H3,(H,18,21)(H,19,22)
InChIKeyRFSXKVZNOUNFBM-UHFFFAOYSA-N
XLogP1.51
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 51.51
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
5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-methylbenzenesulfonamide
CID 9084706
N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]methanesulfonamide
CID 49014229
N'-(2-chloro-4,5-difluorobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 8890859
N-(4-acetamidophenyl)-4-chloro-3-(methanesulfonamido)benzamide
CID 49013931
N'-(2,3-dichlorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523762
N-(3-chloro-2,6-diethylphenyl)-1,3-benzodioxole-5-carboxamide
CID 26198598
(1,3-benzodioxole-5-carbonylamino)thiourea
CID 12654315
4-chloro-3-(methanesulfonamido)-N-(2,2,2-trifluoroethyl)benzamide
CID 49019461
4-chloro-3-(methanesulfonamido)-N-(2,4,6-trimethylphenyl)benzamide
CID 100786334
N'-(4-chloro-2-iodobenzoyl)-1,3-benzodioxole-5-carbohydrazide
CID 39714374
N'-(2,4,6-trimethylphenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 17436088

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide?
The IUPAC name of N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide (CID 49014753) is N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide?
The InChIKey is RFSXKVZNOUNFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O6S/c1-27(23,24)20-12-6-9(2-4-11(12)17)15(21)18-19-16(22)10-3-5-13-14(7-10)26-8-25-13/h2-7,20H,8H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide?
N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide has a molecular weight of 411.82 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]-2-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 49014753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).