benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate

C26H26N2O6S — CID 15896001

IUPACbenzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-33-22-12-14-23(15-13-22)35(31,32)28-19-27(17-20-8-4-2-5-9-20)25(29)16-24(28)26(30)34-18-21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3/t24-/m1/s1
InChIKeyULNVEIDJNVOYLS-XMMPIXPASA-N
MW494.57 g/mol
LogP3.19
Rot. Bonds8

About benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate

benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate (PubChem CID 15896001) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate
PubChem CID15896001
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Namebenzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H26N2O6S/c1-33-22-12-14-23(15-13-22)35(31,32)28-19-27(17-20-8-4-2-5-9-20)25(29)16-24(28)26(30)34-18-21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3/t24-/m1/s1
InChIKeyULNVEIDJNVOYLS-XMMPIXPASA-N
XLogP3.19
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
1-benzyl-4-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42997864
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
CID 97063553
benzyl N-[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]carbamate
CID 154897684
(4-methoxyphenyl)methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 24818198
1-benzyl-4-(4-methoxyphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylic acid
CID 18612773
4-benzyl-1-(4-methoxyphenyl)sulfonyl-1,4-diazepane-2-carboxylic acid
CID 22645039
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347577
(3R,4S)-1-benzyl-4-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
CID 134347611
(4R)-1-tert-butyl-N-hydroxy-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxamide
CID 10362663
methyl 4-oxo-1-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 70468234

Frequently Asked Questions

What is the IUPAC name of benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate?
The IUPAC name of benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate (CID 15896001) is benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate.
What is the SMILES notation for benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate?
The canonical SMILES for benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate is COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate?
The InChIKey is ULNVEIDJNVOYLS-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-33-22-12-14-23(15-13-22)35(31,32)28-19-27(17-20-8-4-2-5-9-20)25(29)16-24(28)26(30)34-18-21-10-6-3-7-11-21/h2-15,24H,16-19H2,1H3/t24-/m1/s1.
What are the key properties of benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate?
benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R)-1-benzyl-3-(4-methoxyphenyl)sulfonyl-6-oxo-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 15896001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).