1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea

C17H19ClN4O5S — CID 2327322

IUPAC1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NCCCl)c2)cc1
InChIInChI=1S/C17H19ClN4O5S/c1-27-14-7-5-13(6-8-14)22-28(25,26)15-4-2-3-12(11-15)16(23)20-21-17(24)19-10-9-18/h2-8,11,22H,9-10H2,1H3,(H,20,23)(H2,19,21,24)
InChIKeySOOKCYBMDGMVHZ-UHFFFAOYSA-N
MW426.88 g/mol
LogP1.68
Rot. Bonds7

About 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea

1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea (PubChem CID 2327322) has the molecular formula C17H19ClN4O5S and a molecular weight of 426.88 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
PubChem CID2327322
Molecular FormulaC17H19ClN4O5S
Molecular Weight426.88 g/mol
Exact Mass426.08
IUPAC Name1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NCCCl)c2)cc1
InChIInChI=1S/C17H19ClN4O5S/c1-27-14-7-5-13(6-8-14)22-28(25,26)15-4-2-3-12(11-15)16(23)20-21-17(24)19-10-9-18/h2-8,11,22H,9-10H2,1H3,(H,20,23)(H2,19,21,24)
InChIKeySOOKCYBMDGMVHZ-UHFFFAOYSA-N
XLogP1.68
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3,5-difluorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46652429
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methoxypropyl)benzamide
CID 26593268
3,5-dimethoxy-N-[2-[2-[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]hydrazinyl]-2-oxoethyl]benzamide
CID 42910311
N-[(4-methoxyphenyl)methyl]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 18158891
3-[[(2,3-dichlorobenzoyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 27678550
N-(4-methoxyphenyl)-3-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 27662148
3-[[(2-chloropyridine-4-carbonyl)amino]carbamoyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46638038
N-(4-methoxyphenyl)-3-[[[4-(trifluoromethyl)benzoyl]amino]carbamoyl]benzenesulfonamide
CID 46652595
3-[(4-methoxyphenyl)sulfamoyl]-N-(3-methylbutyl)benzamide
CID 17480198
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
N-(4-methoxyphenyl)-3-[[(4-prop-2-enoxybenzoyl)amino]carbamoyl]benzenesulfonamide
CID 30828589
methyl 4-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109757

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea (CID 2327322) is 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea is COc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)NCCCl)c2)cc1.
What is the InChIKey of 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea?
The InChIKey is SOOKCYBMDGMVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5S/c1-27-14-7-5-13(6-8-14)22-28(25,26)15-4-2-3-12(11-15)16(23)20-21-17(24)19-10-9-18/h2-8,11,22H,9-10H2,1H3,(H,20,23)(H2,19,21,24).
What are the key properties of 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea?
1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea has a molecular weight of 426.88 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]urea is sourced from PubChem (CID 2327322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).