1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea

C19H24N4O5S — CID 11661725

IUPAC1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea
SMILESCc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H24N4O5S/c1-12-7-6-8-13(2)17(12)20-15-10-9-14(23(25)26)11-16(15)29(27,28)22-18(24)21-19(3,4)5/h6-11,20H,1-5H3,(H2,21,22,24)
InChIKeyNHHSZFFUNUCPFW-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.74
Rot. Bonds5

About 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea (PubChem CID 11661725) has the molecular formula C19H24N4O5S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea
PubChem CID11661725
Molecular FormulaC19H24N4O5S
Molecular Weight420.49 g/mol
Exact Mass420.15
IUPAC Name1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea
SMILESCc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C19H24N4O5S/c1-12-7-6-8-13(2)17(12)20-15-10-9-14(23(25)26)11-16(15)29(27,28)22-18(24)21-19(3,4)5/h6-11,20H,1-5H3,(H2,21,22,24)
InChIKeyNHHSZFFUNUCPFW-UHFFFAOYSA-N
XLogP3.74
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.74
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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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, 5-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11662021
BM-567
CID 9866368
BM-613
CID 11676121
2-(3-Methylanilino)-5-nitrobenzenesulfonamide
CID 3395612
N-n-pentyl-N''-[2-(3-methylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11510008
N-n-pentyl-N''-[2-(2, 6-dimethylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11568248
N-benzyl-N''-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]urea
CID 11568384
N-n-heptyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11697902
2-(2-Methylanilino)-5-nitrobenzenesulfonamide
CID 44586682

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea (CID 11661725) is 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea is Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea?
The InChIKey is NHHSZFFUNUCPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S/c1-12-7-6-8-13(2)17(12)20-15-10-9-14(23(25)26)11-16(15)29(27,28)22-18(24)21-19(3,4)5/h6-11,20H,1-5H3,(H2,21,22,24).
What are the key properties of 1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea has a molecular weight of 420.49 g/mol, XLogP of 3.74, 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-(2,6-dimethylanilino)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 11661725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).