1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

C20H26N4O5S — CID 11568248

IUPAC1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C
InChIInChI=1S/C20H26N4O5S/c1-4-5-6-12-21-20(25)23-30(28,29)18-13-16(24(26)27)10-11-17(18)22-19-14(2)8-7-9-15(19)3/h7-11,13,22H,4-6,12H2,1-3H3,(H2,21,23,25)
InChIKeyGCTPICZXMFRDTI-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.13
Rot. Bonds9

About 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (PubChem CID 11568248) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.

Molecular Properties

Compound Name1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
PubChem CID11568248
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Name1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea
SMILESCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C
InChIInChI=1S/C20H26N4O5S/c1-4-5-6-12-21-20(25)23-30(28,29)18-13-16(24(26)27)10-11-17(18)22-19-14(2)8-7-9-15(19)3/h7-11,13,22H,4-6,12H2,1-3H3,(H2,21,23,25)
InChIKeyGCTPICZXMFRDTI-UHFFFAOYSA-N
XLogP4.13
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.13
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

Benzenesulfonamide, N-(((1,1-dimethylethyl)amino)carbonyl)-2-((4-methylphenyl)amino)-5-nitro-
CID 5312142
N-n-hexyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11604299
N-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]-piperidine-1-carboxamide
CID 11647396
N-n-pentyl-N''-[2-(3-methyl-4-bromophenylamino)-5-nitrobenzenesulfonyl]urea
CID 11656254
N-tert-butyl-N''-[2-(2,6-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11661725
N-n-pentyl-N''-[2-(3, 5-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11662021
BM-567
CID 9866368
BM-613
CID 11676121
N-n-pentyl-N''-[2-(3-methylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11510008
N-benzyl-N''-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11568384
N-n-heptyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11697902
5-nitro-2-[[(1S)-1-phenylethyl]amino]benzenesulfonamide
CID 44586077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The IUPAC name of 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea (CID 11568248) is 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea.
What is the SMILES notation for 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The canonical SMILES for 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1c(C)cccc1C.
What is the InChIKey of 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
The InChIKey is GCTPICZXMFRDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-4-5-6-12-21-20(25)23-30(28,29)18-13-16(24(26)27)10-11-17(18)22-19-14(2)8-7-9-15(19)3/h7-11,13,22H,4-6,12H2,1-3H3,(H2,21,23,25).
What are the key properties of 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea?
1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea has a molecular weight of 434.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea is sourced from PubChem (CID 11568248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).