1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea

C19H30N4O5S — CID 11604299

IUPAC1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea
SMILESCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIInChI=1S/C19H30N4O5S/c1-2-3-4-8-13-20-19(24)22-29(27,28)18-14-16(23(25)26)11-12-17(18)21-15-9-6-5-7-10-15/h11-12,14-15,21H,2-10,13H2,1H3,(H2,20,22,24)
InChIKeyACMVNXRJVDQYIR-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.91
Rot. Bonds10

About 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea

1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea (PubChem CID 11604299) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea.

Molecular Properties

Compound Name1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea
PubChem CID11604299
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Name1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea
SMILESCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIInChI=1S/C19H30N4O5S/c1-2-3-4-8-13-20-19(24)22-29(27,28)18-14-16(23(25)26)11-12-17(18)21-15-9-6-5-7-10-15/h11-12,14-15,21H,2-10,13H2,1H3,(H2,20,22,24)
InChIKeyACMVNXRJVDQYIR-UHFFFAOYSA-N
XLogP3.91
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.91
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-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea?
The IUPAC name of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea (CID 11604299) is 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea.
What is the SMILES notation for 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea?
The canonical SMILES for 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea is CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1.
What is the InChIKey of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea?
The InChIKey is ACMVNXRJVDQYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-2-3-4-8-13-20-19(24)22-29(27,28)18-14-16(23(25)26)11-12-17(18)21-15-9-6-5-7-10-15/h11-12,14-15,21H,2-10,13H2,1H3,(H2,20,22,24).
What are the key properties of 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea?
1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea has a molecular weight of 426.54 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea is sourced from PubChem (CID 11604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).