1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

C18H21ClN4O5S — CID 11662163

IUPAC1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O5S/c1-2-3-4-11-20-18(24)22-29(27,28)17-12-15(23(25)26)9-10-16(17)21-14-7-5-13(19)6-8-14/h5-10,12,21H,2-4,11H2,1H3,(H2,20,22,24)
InChIKeyYOFPLGJBSHLDNE-UHFFFAOYSA-N
MW440.91 g/mol
LogP4.17
Rot. Bonds9

About 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11662163) has the molecular formula C18H21ClN4O5S and a molecular weight of 440.91 g/mol. Its IUPAC name is 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11662163
Molecular FormulaC18H21ClN4O5S
Molecular Weight440.91 g/mol
Exact Mass440.09
IUPAC Name1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O5S/c1-2-3-4-11-20-18(24)22-29(27,28)17-12-15(23(25)26)9-10-16(17)21-14-7-5-13(19)6-8-14/h5-10,12,21H,2-4,11H2,1H3,(H2,20,22,24)
InChIKeyYOFPLGJBSHLDNE-UHFFFAOYSA-N
XLogP4.17
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
1-[2-(2-iodophenoxy)-5-nitrophenyl]sulfonyl-3-pentylurea
CID 71815862
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-chloro-5-nitrobenzamide
CID 10204521
1-[2-[4-(aminomethyl)anilino]-5-nitrophenyl]sulfonyl-3-tert-butylurea
CID 174623314
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
ethyl 3-[[2-(4-chloroanilino)-5-nitrobenzoyl]amino]propanoate
CID 54235461
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
1-tert-butyl-3-[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]sulfonylurea
CID 11597444

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11662163) is 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is YOFPLGJBSHLDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O5S/c1-2-3-4-11-20-18(24)22-29(27,28)17-12-15(23(25)26)9-10-16(17)21-14-7-5-13(19)6-8-14/h5-10,12,21H,2-4,11H2,1H3,(H2,20,22,24).
What are the key properties of 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 440.91 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloroanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11662163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).