(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one

C29H28ClFN4O6S — CID 98366475

IUPAC(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N[C@@H]1CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C29H28ClFN4O6S/c30-22-13-21(31)4-2-20(22)15-42(38,39)16-25-28(36)33-24-12-19(3-5-23(24)32-25)29(37)35-9-7-34(8-10-35)14-18-1-6-26-27(11-18)41-17-40-26/h1-6,11-13,25,32H,7-10,14-17H2,(H,33,36)/t25-/m1/s1
InChIKeyKEGHZCGAEPTHPR-RUZDIDTESA-N
MW615.08 g/mol
LogP3.51
Rot. Bonds7

About (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one

(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 98366475) has the molecular formula C29H28ClFN4O6S and a molecular weight of 615.08 g/mol. Its IUPAC name is (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID98366475
Molecular FormulaC29H28ClFN4O6S
Molecular Weight615.08 g/mol
Exact Mass614.14
IUPAC Name(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one
SMILESO=C1Nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N[C@@H]1CS(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C29H28ClFN4O6S/c30-22-13-21(31)4-2-20(22)15-42(38,39)16-25-28(36)33-24-12-19(3-5-23(24)32-25)29(37)35-9-7-34(8-10-35)14-18-1-6-26-27(11-18)41-17-40-26/h1-6,11-13,25,32H,7-10,14-17H2,(H,33,36)/t25-/m1/s1
InChIKeyKEGHZCGAEPTHPR-RUZDIDTESA-N
XLogP3.51
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.08
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one with MolForge

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
3-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]-7-(4-pyridin-2-ylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinoxalin-2-one
CID 23767461
3-[(2-chloro-6-fluorophenyl)methylsulfonylmethyl]-7-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 46374973
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
1,3-benzodioxol-5-yl-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 8642805
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
1,3-benzodioxol-5-yl-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 9370807
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one (CID 98366475) is (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one is O=C1Nc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2N[C@@H]1CS(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is KEGHZCGAEPTHPR-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28ClFN4O6S/c30-22-13-21(31)4-2-20(22)15-42(38,39)16-25-28(36)33-24-12-19(3-5-23(24)32-25)29(37)35-9-7-34(8-10-35)14-18-1-6-26-27(11-18)41-17-40-26/h1-6,11-13,25,32H,7-10,14-17H2,(H,33,36)/t25-/m1/s1.
What are the key properties of (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one?
(3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 615.08 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-3-[(2-chloro-4-fluorophenyl)methylsulfonylmethyl]-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 98366475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).