1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea

C17H26N4O5S — CID 3247761

IUPAC1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIInChI=1S/C17H26N4O5S/c1-17(2,3)19-16(22)20-27(25,26)15-11-13(21(23)24)9-10-14(15)18-12-7-5-4-6-8-12/h9-12,18H,4-8H2,1-3H3,(H2,19,20,22)
InChIKeyLBAPYVMLNHDSLS-UHFFFAOYSA-N
MW398.49 g/mol
LogP3.13
Rot. Bonds5

About 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea (PubChem CID 3247761) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea
PubChem CID3247761
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea
SMILESCC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIInChI=1S/C17H26N4O5S/c1-17(2,3)19-16(22)20-27(25,26)15-11-13(21(23)24)9-10-14(15)18-12-7-5-4-6-8-12/h9-12,18H,4-8H2,1-3H3,(H2,19,20,22)
InChIKeyLBAPYVMLNHDSLS-UHFFFAOYSA-N
XLogP3.13
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea (CID 3247761) is 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea is CC(C)(C)NC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1.
What is the InChIKey of 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea?
The InChIKey is LBAPYVMLNHDSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-17(2,3)19-16(22)20-27(25,26)15-11-13(21(23)24)9-10-14(15)18-12-7-5-4-6-8-12/h9-12,18H,4-8H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea has a molecular weight of 398.49 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(cyclohexylamino)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 3247761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).