1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea

C18H22N4O5S — CID 5312142

IUPAC1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
InChIKeySILRUCMXYIKULW-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.43
Rot. Bonds5

About 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea

1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea (PubChem CID 5312142) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
PubChem CID5312142
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea
SMILESCc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23)
InChIKeySILRUCMXYIKULW-UHFFFAOYSA-N
XLogP3.43
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.43
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

N-n-hexyl-N''-[2-(cyclohexylamino)-5-nitrobenzenesulfonyl]urea
CID 11604299
N-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]-piperidine-1-carboxamide
CID 11647396
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
2-(3-Methylanilino)-5-nitrobenzenesulfonamide
CID 3395612
(E)-N-[3-(diethylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 7760005
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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
The IUPAC name of 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea (CID 5312142) is 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
The canonical SMILES for 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea is Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
The InChIKey is SILRUCMXYIKULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12-5-7-13(8-6-12)19-15-10-9-14(22(24)25)11-16(15)28(26,27)21-17(23)20-18(2,3)4/h5-11,19H,1-4H3,(H2,20,21,23).
What are the key properties of 1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea?
1-tert-butyl-3-[2-(4-methylanilino)-5-nitrophenyl]sulfonylurea has a molecular weight of 406.46 g/mol, XLogP of 3.43, 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-(4-methylanilino)-5-nitrophenyl]sulfonylurea is sourced from PubChem (CID 5312142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).