(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one

C32H31N3O5S — CID 15474437

IUPAC(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1ccc(CN2C(=O)[C@H](Cc3ccccc3)N(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C32H31N3O5S/c1-24-16-18-27(19-17-24)22-33-28(20-25-10-4-2-5-11-25)23-34(30(32(33)36)21-26-12-6-3-7-13-26)41(39,40)31-15-9-8-14-29(31)35(37)38/h2-19,28,30H,20-23H2,1H3/t28-,30-/m0/s1
InChIKeyFFJHVNTYNMKPKK-JDXGNMNLSA-N
MW569.68 g/mol
LogP5.16
Rot. Bonds9

About (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one

(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one (PubChem CID 15474437) has the molecular formula C32H31N3O5S and a molecular weight of 569.68 g/mol. Its IUPAC name is (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one.

Molecular Properties

Compound Name(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one
PubChem CID15474437
Molecular FormulaC32H31N3O5S
Molecular Weight569.68 g/mol
Exact Mass569.20
IUPAC Name(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one
SMILESCc1ccc(CN2C(=O)[C@H](Cc3ccccc3)N(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C32H31N3O5S/c1-24-16-18-27(19-17-24)22-33-28(20-25-10-4-2-5-11-25)23-34(30(32(33)36)21-26-12-6-3-7-13-26)41(39,40)31-15-9-8-14-29(31)35(37)38/h2-19,28,30H,20-23H2,1H3/t28-,30-/m0/s1
InChIKeyFFJHVNTYNMKPKK-JDXGNMNLSA-N
XLogP5.16
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-benzyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 46573482
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
1-benzyl-4-(4-methyl-2-nitrophenyl)sulfonylpiperazine
CID 162385737
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
(4S)-4-benzyl-3-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
CID 74226305
tert-butyl 3-benzyl-7-(2-nitrophenyl)sulfonyl-3,7,9-triazabicyclo[3.3.1]nonane-9-carboxylate
CID 169449099
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
N-[[(2S,5S)-5-benzyl-4-(4-nitrophenyl)sulfonylmorpholin-2-yl]methyl]-4-methylbenzenesulfonamide
CID 102293017
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
CID 138685549

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
The IUPAC name of (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one (CID 15474437) is (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one.
What is the SMILES notation for (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
The canonical SMILES for (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one is Cc1ccc(CN2C(=O)[C@H](Cc3ccccc3)N(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
The InChIKey is FFJHVNTYNMKPKK-JDXGNMNLSA-N. The full InChI is InChI=1S/C32H31N3O5S/c1-24-16-18-27(19-17-24)22-33-28(20-25-10-4-2-5-11-25)23-34(30(32(33)36)21-26-12-6-3-7-13-26)41(39,40)31-15-9-8-14-29(31)35(37)38/h2-19,28,30H,20-23H2,1H3/t28-,30-/m0/s1.
What are the key properties of (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one?
(3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one has a molecular weight of 569.68 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dibenzyl-1-[(4-methylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-2-one is sourced from PubChem (CID 15474437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).