1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene

C23H23N3O5S2-2 — CID 69358362

IUPAC1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene
SMILESCc1ccc(N(C(C(=O)NCc2ccccc2)N(c2ccc(C)cc2)S(=O)[O-])S(=O)[O-])cc1
InChIInChI=1S/C23H25N3O5S2/c1-17-8-12-20(13-9-17)25(32(28)29)23(22(27)24-16-19-6-4-3-5-7-19)26(33(30)31)21-14-10-18(2)11-15-21/h3-15,23H,16H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)/p-2
InChIKeyWZESMKVDYCPQBJ-UHFFFAOYSA-L
MW485.59 g/mol
LogP2.85
Rot. Bonds9

About 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene

1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene (PubChem CID 69358362) has the molecular formula C23H23N3O5S2-2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene.

Molecular Properties

Compound Name1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene
PubChem CID69358362
Molecular FormulaC23H23N3O5S2-2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene
SMILESCc1ccc(N(C(C(=O)NCc2ccccc2)N(c2ccc(C)cc2)S(=O)[O-])S(=O)[O-])cc1
InChIInChI=1S/C23H25N3O5S2/c1-17-8-12-20(13-9-17)25(32(28)29)23(22(27)24-16-19-6-4-3-5-7-19)26(33(30)31)21-14-10-18(2)11-15-21/h3-15,23H,16H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)/p-2
InChIKeyWZESMKVDYCPQBJ-UHFFFAOYSA-L
XLogP2.85
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-methylpropanamide;methane
CID 160760567
N-benzylacetamide;toluene
CID 175498463
2-[benzyl-(2-phenylacetyl)amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133148959
(2R)-N-[(4-methylphenyl)methyl]-2-phenoxypropanamide
CID 670065
(2R)-2-methoxy-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 6543594
2,2-dichloro-N-[(4-methylphenyl)methyl]acetamide
CID 3659173
(4-methylphenyl) N-benzylcarbamate
CID 14292552
(2R)-N-benzyl-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 9336999
1-amino-3-benzyl-1-(4-methylphenyl)thiourea
CID 139229591
(2S)-N-benzyl-2-[(R)-(2-methylphenyl)methylsulfinyl]propanamide
CID 95599295
2-(benzhydrylamino)-N-[(4-methylphenyl)methyl]propanamide
CID 46631037
2-cyano-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 62878754

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene?
The IUPAC name of 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene (CID 69358362) is 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene.
What is the SMILES notation for 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene?
The canonical SMILES for 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene is Cc1ccc(N(C(C(=O)NCc2ccccc2)N(c2ccc(C)cc2)S(=O)[O-])S(=O)[O-])cc1.
What is the InChIKey of 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene?
The InChIKey is WZESMKVDYCPQBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H25N3O5S2/c1-17-8-12-20(13-9-17)25(32(28)29)23(22(27)24-16-19-6-4-3-5-7-19)26(33(30)31)21-14-10-18(2)11-15-21/h3-15,23H,16H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)/p-2.
What are the key properties of 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene?
1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene has a molecular weight of 485.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzylamino)-1-(4-methyl-N-sulfinatoanilino)-2-oxoethyl]-sulfinatoamino]-4-methylbenzene is sourced from PubChem (CID 69358362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).