(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt

C27H28CoNO6S- — CID 138976217

IUPAC(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt
SMILESCOC(=O)CC(Cc1ccccc1)(C(=O)OC)C([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1.[Co]
InChIInChI=1S/C27H28NO6S.Co/c1-20-14-16-23(17-15-20)35(31,32)28-25(22-12-8-5-9-13-22)27(26(30)34-3,19-24(29)33-2)18-21-10-6-4-7-11-21;/h4-17,25H,18-19H2,1-3H3;/q-1;
InChIKeyNTFGEGTZKYCJRS-UHFFFAOYSA-N
MW553.52 g/mol
LogP4.76
Rot. Bonds10

About (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt

(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt (PubChem CID 138976217) has the molecular formula C27H28CoNO6S- and a molecular weight of 553.52 g/mol. Its IUPAC name is (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt.

Molecular Properties

Compound Name(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt
PubChem CID138976217
Molecular FormulaC27H28CoNO6S-
Molecular Weight553.52 g/mol
Exact Mass553.10
IUPAC Name(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt
SMILESCOC(=O)CC(Cc1ccccc1)(C(=O)OC)C([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1.[Co]
InChIInChI=1S/C27H28NO6S.Co/c1-20-14-16-23(17-15-20)35(31,32)28-25(22-12-8-5-9-13-22)27(26(30)34-3,19-24(29)33-2)18-21-10-6-4-7-11-21;/h4-17,25H,18-19H2,1-3H3;/q-1;
InChIKeyNTFGEGTZKYCJRS-UHFFFAOYSA-N
XLogP4.76
TPSA100.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-benzyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanedioate
CID 138976216
(4-methylphenyl)sulfonyl-[(1S,2S)-2-(4-methylphenyl)sulfonylazanidyl-1,2-diphenylethyl]azanide;ruthenium(2+);1,3,5-trimethylbenzene
CID 11061623
ethyl (2R,3S)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71614605
ethyl (2R,3R)-2-benzyl-2-(benzylamino)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 71615190
methyl (2R,3S)-2-(benzylamino)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 71614799
4-methylbenzenesulfonic acid;methyl 2-(benzylamino)acetate
CID 175384581
N-[(2R)-2-benzyl-2-hydroxy-3,3-dimethoxypropyl]-4-methylbenzenesulfonamide
CID 132548228
[2-(4-methylphenyl)sulfonyloxy-1,3-diphenylpropan-2-yl]phosphonic acid
CID 87815465
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
[(1R,2R)-2-amino-1,2-diphenylethyl]-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);1,3,5-trimethylbenzene
CID 155885036
[1,2-diphenyl-2-(3-phenylpropylamino)ethyl]-(4-methylphenyl)sulfonylazanide;ruthenium(2+);chloride
CID 78151937
ethyl (2R,3R)-3-(benzenesulfonamido)-2-benzyl-2-(benzylamino)-3-phenylpropanoate
CID 71615001

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt?
The IUPAC name of (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt (CID 138976217) is (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt.
What is the SMILES notation for (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt?
The canonical SMILES for (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt is COC(=O)CC(Cc1ccccc1)(C(=O)OC)C([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc1.[Co].
What is the InChIKey of (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt?
The InChIKey is NTFGEGTZKYCJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28NO6S.Co/c1-20-14-16-23(17-15-20)35(31,32)28-25(22-12-8-5-9-13-22)27(26(30)34-3,19-24(29)33-2)18-21-10-6-4-7-11-21;/h4-17,25H,18-19H2,1-3H3;/q-1;.
What are the key properties of (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt?
(2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt has a molecular weight of 553.52 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-methoxy-2-methoxycarbonyl-4-oxo-1-phenylbutyl)-(4-methylphenyl)sulfonylazanide;cobalt is sourced from PubChem (CID 138976217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).