1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea

C26H25ClN4O4S — CID 20799235

IUPAC1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea
SMILESCc1cc(NC(=O)NS(=O)(=NC(C)(C)C)c2ccccc2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C26H25ClN4O4S/c1-16-14-18(11-13-22(16)31-23(32)20-12-10-17(27)15-21(20)24(31)33)28-25(34)29-36(35,30-26(2,3)4)19-8-6-5-7-9-19/h5-15H,1-4H3,(H2,28,29,30,34,35)
InChIKeyFTIBPBQJQJMVQA-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.81
Rot. Bonds4

About 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea

1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea (PubChem CID 20799235) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea.

Molecular Properties

Compound Name1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea
PubChem CID20799235
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea
SMILESCc1cc(NC(=O)NS(=O)(=NC(C)(C)C)c2ccccc2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C26H25ClN4O4S/c1-16-14-18(11-13-22(16)31-23(32)20-12-10-17(27)15-21(20)24(31)33)28-25(34)29-36(35,30-26(2,3)4)19-8-6-5-7-9-19/h5-15H,1-4H3,(H2,28,29,30,34,35)
InChIKeyFTIBPBQJQJMVQA-UHFFFAOYSA-N
XLogP5.81
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.03
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 19169546
4-chloro-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]benzamide
CID 19165779
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]pyridine-2-carboxamide
CID 45110009
N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-phenoxyacetamide
CID 19169553
1-(benzenesulfonyl)-3-(3,4-dimethylphenyl)urea;ethane
CID 91616190
N-(3-chloro-4-methylphenyl)-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 7900395
2-[4-[(4-aminocyclohexyl)methylamino]-2-methylphenyl]-5-chloroisoindole-1,3-dione
CID 59549623
5-chloro-2-[2-methyl-4-(quinolin-4-ylamino)phenyl]isoindole-1,3-dione
CID 54431941
2-[4-[4-(5-carboxy-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-methylphenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102007666
N-[4-(4-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]acetamide
CID 4186370
5-chloro-2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylphenyl]isoindole-1,3-dione
CID 168581302
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
CID 55778796

Frequently Asked Questions

What is the IUPAC name of 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea?
The IUPAC name of 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea (CID 20799235) is 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea.
What is the SMILES notation for 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea?
The canonical SMILES for 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea is Cc1cc(NC(=O)NS(=O)(=NC(C)(C)C)c2ccccc2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea?
The InChIKey is FTIBPBQJQJMVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-16-14-18(11-13-22(16)31-23(32)20-12-10-17(27)15-21(20)24(31)33)28-25(34)29-36(35,30-26(2,3)4)19-8-6-5-7-9-19/h5-15H,1-4H3,(H2,28,29,30,34,35).
What are the key properties of 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea?
1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea has a molecular weight of 525.03 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N-tert-butyl-S-phenylsulfonimidoyl)-3-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]urea is sourced from PubChem (CID 20799235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).