N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide

C30H34N6O5S2 — CID 169286560

IUPACN-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cccc(CNS(C)(=O)=O)c4)c(-c4cccc(CNS(C)(=O)=O)c4)nc3c2)CC1
InChIInChI=1S/C30H34N6O5S2/c1-35-12-14-36(15-13-35)30(37)25-10-11-26-27(18-25)34-29(24-9-5-7-22(17-24)20-32-43(3,40)41)28(33-26)23-8-4-6-21(16-23)19-31-42(2,38)39/h4-11,16-18,31-32H,12-15,19-20H2,1-3H3
InChIKeyUEVCSZZDQJSHCQ-UHFFFAOYSA-N
MW622.77 g/mol
LogP2.45
Rot. Bonds9

About N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide

N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide (PubChem CID 169286560) has the molecular formula C30H34N6O5S2 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide
PubChem CID169286560
Molecular FormulaC30H34N6O5S2
Molecular Weight622.77 g/mol
Exact Mass622.20
IUPAC NameN-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide
SMILESCN1CCN(C(=O)c2ccc3nc(-c4cccc(CNS(C)(=O)=O)c4)c(-c4cccc(CNS(C)(=O)=O)c4)nc3c2)CC1
InChIInChI=1S/C30H34N6O5S2/c1-35-12-14-36(15-13-35)30(37)25-10-11-26-27(18-25)34-29(24-9-5-7-22(17-24)20-32-43(3,40)41)28(33-26)23-8-4-6-21(16-23)19-31-42(2,38)39/h4-11,16-18,31-32H,12-15,19-20H2,1-3H3
InChIKeyUEVCSZZDQJSHCQ-UHFFFAOYSA-N
XLogP2.45
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide with MolForge

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Related Compounds

[2-(4-fluorophenyl)-3-[3-(hydroxymethyl)phenyl]quinoxalin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 169286573
2,3-dimethyl-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]quinoxaline-6-carboxamide
CID 55692999
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
(4-methylpiperazin-1-yl)-(3-propylphenyl)methanone
CID 70962080
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866719
N-methyl-3-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 51160647
[3-(3-methylphenyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71690161
(2-phenyl-3-pyridin-4-ylquinoxalin-6-yl)-piperidin-1-ylmethanone
CID 135300433
[5-(3-aminophenyl)benzo[c][2,6]naphthyridin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 25253608
[3-(aminomethyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28744968
2-chloro-1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]ethanone
CID 108569331
azocan-1-yl-(2,3-dimethylquinoxalin-6-yl)methanone
CID 47009187

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide (CID 169286560) is N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide is CN1CCN(C(=O)c2ccc3nc(-c4cccc(CNS(C)(=O)=O)c4)c(-c4cccc(CNS(C)(=O)=O)c4)nc3c2)CC1.
What is the InChIKey of N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is UEVCSZZDQJSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O5S2/c1-35-12-14-36(15-13-35)30(37)25-10-11-26-27(18-25)34-29(24-9-5-7-22(17-24)20-32-43(3,40)41)28(33-26)23-8-4-6-21(16-23)19-31-42(2,38)39/h4-11,16-18,31-32H,12-15,19-20H2,1-3H3.
What are the key properties of N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 622.77 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-[3-(methanesulfonamidomethyl)phenyl]-6-(4-methylpiperazine-1-carbonyl)quinoxalin-2-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 169286560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).