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

C19H23BrN4O5S — CID 11656254

IUPAC1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Br)c(C)c1
InChIInChI=1S/C19H23BrN4O5S/c1-3-4-5-10-21-19(25)23-30(28,29)18-12-15(24(26)27)7-9-17(18)22-14-6-8-16(20)13(2)11-14/h6-9,11-12,22H,3-5,10H2,1-2H3,(H2,21,23,25)
InChIKeyGQUHWGMQUSYEDD-UHFFFAOYSA-N
MW499.39 g/mol
LogP4.59
Rot. Bonds9

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

1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11656254) has the molecular formula C19H23BrN4O5S and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11656254
Molecular FormulaC19H23BrN4O5S
Molecular Weight499.39 g/mol
Exact Mass498.06
IUPAC Name1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Br)c(C)c1
InChIInChI=1S/C19H23BrN4O5S/c1-3-4-5-10-21-19(25)23-30(28,29)18-12-15(24(26)27)7-9-17(18)22-14-6-8-16(20)13(2)11-14/h6-9,11-12,22H,3-5,10H2,1-2H3,(H2,21,23,25)
InChIKeyGQUHWGMQUSYEDD-UHFFFAOYSA-N
XLogP4.59
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11656254) is 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Br)c(C)c1.
What is the InChIKey of 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is GQUHWGMQUSYEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O5S/c1-3-4-5-10-21-19(25)23-30(28,29)18-12-15(24(26)27)7-9-17(18)22-14-6-8-16(20)13(2)11-14/h6-9,11-12,22H,3-5,10H2,1-2H3,(H2,21,23,25).
What are the key properties of 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 499.39 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3-methylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11656254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).