1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea

C27H24Cl2N4O5S2 — CID 90145577

IUPAC1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N4O5S2/c1-17-3-9-23(15-25(17)39(35,36)32-21-11-5-19(28)6-12-21)30-27(34)31-24-10-4-18(2)26(16-24)40(37,38)33-22-13-7-20(29)8-14-22/h3-16,32-33H,1-2H3,(H2,30,31,34)
InChIKeyUPALHXOXRMEQRS-UHFFFAOYSA-N
MW619.55 g/mol
LogP6.86
Rot. Bonds8

About 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea

1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea (PubChem CID 90145577) has the molecular formula C27H24Cl2N4O5S2 and a molecular weight of 619.55 g/mol. Its IUPAC name is 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea.

Molecular Properties

Compound Name1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
PubChem CID90145577
Molecular FormulaC27H24Cl2N4O5S2
Molecular Weight619.55 g/mol
Exact Mass618.06
IUPAC Name1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24Cl2N4O5S2/c1-17-3-9-23(15-25(17)39(35,36)32-21-11-5-19(28)6-12-21)30-27(34)31-24-10-4-18(2)26(16-24)40(37,38)33-22-13-7-20(29)8-14-22/h3-16,32-33H,1-2H3,(H2,30,31,34)
InChIKeyUPALHXOXRMEQRS-UHFFFAOYSA-N
XLogP6.86
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90101637
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-2,6-difluorobenzamide
CID 36772113
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]cyclobutanecarboxamide
CID 9243824
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
(Z)-N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-2-methylpent-2-enamide
CID 60587416
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 4025966
1-(4-chlorophenyl)-3-(3,4-dimethylphenyl)urea
CID 769283
(2S)-2-acetamido-N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-methylbutanamide
CID 26760351
1-[3-[(4-chlorophenyl)methylsulfonyl]-4-methylphenyl]-3-(4-iodophenyl)urea
CID 161393431
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-4-oxo-4-phenylbutanamide
CID 42988703
N-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 1089389
4-[[3-[(4-chlorophenyl)sulfamoyl]-4-methylbenzoyl]amino]benzoic acid
CID 1144112

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea?
The IUPAC name of 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea (CID 90145577) is 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea.
What is the SMILES notation for 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea?
The canonical SMILES for 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea?
The InChIKey is UPALHXOXRMEQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O5S2/c1-17-3-9-23(15-25(17)39(35,36)32-21-11-5-19(28)6-12-21)30-27(34)31-24-10-4-18(2)26(16-24)40(37,38)33-22-13-7-20(29)8-14-22/h3-16,32-33H,1-2H3,(H2,30,31,34).
What are the key properties of 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea?
1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea has a molecular weight of 619.55 g/mol, XLogP of 6.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]urea is sourced from PubChem (CID 90145577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).