1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea

C25H29ClN4O4S — CID 127029487

IUPAC1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H29ClN4O4S/c1-29(2)15-16-30(18-19-7-5-4-6-8-19)35(32,33)22-12-9-20(10-13-22)27-25(31)28-21-11-14-24(34-3)23(26)17-21/h4-14,17H,15-16,18H2,1-3H3,(H2,27,28,31)
InChIKeyKJDNHKBZPNGKCJ-UHFFFAOYSA-N
MW517.05 g/mol
LogP4.75
Rot. Bonds10

About 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea

1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea (PubChem CID 127029487) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea
PubChem CID127029487
Molecular FormulaC25H29ClN4O4S
Molecular Weight517.05 g/mol
Exact Mass516.16
IUPAC Name1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl
InChIInChI=1S/C25H29ClN4O4S/c1-29(2)15-16-30(18-19-7-5-4-6-8-19)35(32,33)22-12-9-20(10-13-22)27-25(31)28-21-11-14-24(34-3)23(26)17-21/h4-14,17H,15-16,18H2,1-3H3,(H2,27,28,31)
InChIKeyKJDNHKBZPNGKCJ-UHFFFAOYSA-N
XLogP4.75
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-Chloro-2-methylphenyl)-2-[N-(4-methoxyphenyl)benzenesulfonamido]acetamide
CID 1134581
Cambridge id 5575070
CID 1134627
4-[3-(3-Chloro-4-methoxy-phenyl)-2-oxo-2,3-dihydro-oxazol-4-yl]-benzenesulfonamide
CID 10833677
3-[[4-[(4-chlorophenyl)carbamoylamino]phenyl]sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]-N-hydroxypropanamide
CID 11857267
2-[Benzenesulfonyl-(3-chloro-4-methoxy-phenyl)-amino]-N-(2-methoxy-phenyl)-acetamide
CID 1105780
2-[Benzenesulfonyl-(3-chloro-4-methoxy-phenyl)-amino]-N-(4-methoxy-phenyl)-acetamide
CID 1108099
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-[3-[methyl(methylsulfonyl)amino]phenyl]acetamide
CID 1210673
N-(3-Chloro-4-methoxyphenyl)-2-(N-phenyl4-ethoxybenzenesulfonamido)acetamide
CID 1318503
N-(3-chloro-4-methoxyphenyl)-N~2~-[(4-chlorophenyl)sulfonyl]-N~2~-methylglycinamide
CID 1331482
N~1~-(3-chloro-4-methoxyphenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 2193164
N-(3-chloro-4-methoxyphenyl)-2-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}acetamide
CID 2264774
1-Benzyl-1-(4-chlorophenyl)sulfonyl-3-(4-phenylmethoxyphenyl)urea
CID 164609977

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea?
The IUPAC name of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea (CID 127029487) is 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea.
What is the SMILES notation for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea?
The canonical SMILES for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N(CCN(C)C)Cc3ccccc3)cc2)cc1Cl.
What is the InChIKey of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea?
The InChIKey is KJDNHKBZPNGKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-29(2)15-16-30(18-19-7-5-4-6-8-19)35(32,33)22-12-9-20(10-13-22)27-25(31)28-21-11-14-24(34-3)23(26)17-21/h4-14,17H,15-16,18H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea?
1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea has a molecular weight of 517.05 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl-[2-(dimethylamino)ethyl]sulfamoyl]phenyl]-3-(3-chloro-4-methoxyphenyl)urea is sourced from PubChem (CID 127029487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).