1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea

C16H17N3O7S — CID 17267012

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
SMILESCOc1ccc(S(=O)(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C16H17N3O7S/c1-23-12-6-4-11(8-14(12)24-2)27(21,22)19-18-16(20)17-10-3-5-13-15(7-10)26-9-25-13/h3-8,19H,9H2,1-2H3,(H2,17,18,20)
InChIKeyIVGZZELVLSQGTD-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.45
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea

1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea (PubChem CID 17267012) has the molecular formula C16H17N3O7S and a molecular weight of 395.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
PubChem CID17267012
Molecular FormulaC16H17N3O7S
Molecular Weight395.39 g/mol
Exact Mass395.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea
SMILESCOc1ccc(S(=O)(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C16H17N3O7S/c1-23-12-6-4-11(8-14(12)24-2)27(21,22)19-18-16(20)17-10-3-5-13-15(7-10)26-9-25-13/h3-8,19H,9H2,1-2H3,(H2,17,18,20)
InChIKeyIVGZZELVLSQGTD-UHFFFAOYSA-N
XLogP1.45
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3,4-dimethoxybenzenesulfonamide
CID 768991
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538526
1-(1,3-benzodioxol-5-yl)-3-[(4-butylphenyl)sulfonylamino]urea
CID 2955578
1-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)urea
CID 17378931
5-(1,3-benzodioxol-5-ylsulfamoyl)-2-methoxybenzoate
CID 6980392
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
4-(1,3-benzodioxol-5-ylcarbamoylamino)benzenesulfonic acid
CID 108893705
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)urea
CID 17378932
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,4-dimethoxybenzenesulfonamide
CID 90497830
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]-3,4-dimethoxybenzamide
CID 112989157
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871398

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea (CID 17267012) is 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea is COc1ccc(S(=O)(=O)NNC(=O)Nc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea?
The InChIKey is IVGZZELVLSQGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O7S/c1-23-12-6-4-11(8-14(12)24-2)27(21,22)19-18-16(20)17-10-3-5-13-15(7-10)26-9-25-13/h3-8,19H,9H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea?
1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea has a molecular weight of 395.39 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(3,4-dimethoxyphenyl)sulfonylamino]urea is sourced from PubChem (CID 17267012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).