1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea

C14H13ClN4O5S — CID 108875215

IUPAC1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13ClN4O5S/c1-25(23,24)18-10-4-2-9(3-5-10)16-14(20)17-11-6-7-12(15)13(8-11)19(21)22/h2-8,18H,1H3,(H2,16,17,20)
InChIKeyCEBLJBIICARDAX-UHFFFAOYSA-N
MW384.80 g/mol
LogP3.26
Rot. Bonds5

About 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea

1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea (PubChem CID 108875215) has the molecular formula C14H13ClN4O5S and a molecular weight of 384.80 g/mol. Its IUPAC name is 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea.

Molecular Properties

Compound Name1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
PubChem CID108875215
Molecular FormulaC14H13ClN4O5S
Molecular Weight384.80 g/mol
Exact Mass384.03
IUPAC Name1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea
SMILESCS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13ClN4O5S/c1-25(23,24)18-10-4-2-9(3-5-10)16-14(20)17-11-6-7-12(15)13(8-11)19(21)22/h2-8,18H,1H3,(H2,16,17,20)
InChIKeyCEBLJBIICARDAX-UHFFFAOYSA-N
XLogP3.26
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
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1-(4-chloro-3-nitrophenyl)-3-(1H-pyrazol-4-yl)urea
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CID 103601678
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
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N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
N-(4-chloro-3-nitrophenyl)but-2-enamide
CID 78909412
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
2-amino-N-(4-chloro-3-nitrophenyl)-2-methylpropanamide
CID 61266189
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CID 103221361

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea?
The IUPAC name of 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea (CID 108875215) is 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea.
What is the SMILES notation for 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea?
The canonical SMILES for 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea is CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea?
The InChIKey is CEBLJBIICARDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5S/c1-25(23,24)18-10-4-2-9(3-5-10)16-14(20)17-11-6-7-12(15)13(8-11)19(21)22/h2-8,18H,1H3,(H2,16,17,20).
What are the key properties of 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea?
1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea has a molecular weight of 384.80 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-nitrophenyl)-3-[4-(methanesulfonamido)phenyl]urea is sourced from PubChem (CID 108875215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).