N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide

C29H36F3N5O8S2 — CID 157272847

IUPACN-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide
SMILESCS(N)(=O)=O.Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3
InChIInChI=1S/C28H31F3N4O6S.CH5NO2S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31;1-5(2,3)4/h5-8,13,16,32H,9-12,14-15H2,1-4H3;1H3,(H2,2,3,4)/t16-;/m0./s1
InChIKeyAYSYGOAKKRMGCV-NTISSMGPSA-N
MW703.76 g/mol
LogP2.62
Rot. Bonds5

About N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide

N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide (PubChem CID 157272847) has the molecular formula C29H36F3N5O8S2 and a molecular weight of 703.76 g/mol. Its IUPAC name is N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide.

Molecular Properties

Compound NameN-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide
PubChem CID157272847
Molecular FormulaC29H36F3N5O8S2
Molecular Weight703.76 g/mol
Exact Mass703.20
IUPAC NameN-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide
SMILESCS(N)(=O)=O.Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3
InChIInChI=1S/C28H31F3N4O6S.CH5NO2S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31;1-5(2,3)4/h5-8,13,16,32H,9-12,14-15H2,1-4H3;1H3,(H2,2,3,4)/t16-;/m0./s1
InChIKeyAYSYGOAKKRMGCV-NTISSMGPSA-N
XLogP2.62
TPSA172.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-amino-3-(trifluoromethoxy)benzoyl]-8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
CID 134560531
N-[4-[8-(3,4-dimethylpiperazin-1-yl)-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethyl)phenyl]methanesulfonamide
CID 167071261
7-methyl-8-(3-methylpiperazin-1-yl)-3-[4-(methylsulfanylamino)-3-(trifluoromethoxy)benzoyl]-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
CID 167071172
N-[3-chloro-5-[7-methyl-8-(4-methylpiperazin-1-yl)-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]phenyl]methanesulfonamide
CID 155555841
tert-butyl 7-methyl-5-oxo-8-(3,4,5-trimethylpiperazin-1-yl)-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carboxylate
CID 139541552
2-(dimethylsulfamoyl)-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-6-(trifluoromethyl)benzamide
CID 177115445
2-[(3S)-3-fluoropyrrolidin-1-yl]sulfonyl-4-[8-[(3R)-3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
CID 177115514
N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-5-fluoro-2-methoxybenzamide
CID 177115465
N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
CID 177115438
N-[2-fluoro-5-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 119544105
N-[2-chloro-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46770608
4-[4-fluoro-3-(methanesulfonamido)benzoyl]morpholine-2-carboxylic acid
CID 119239726

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide?
The IUPAC name of N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide (CID 157272847) is N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide.
What is the SMILES notation for N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide?
The canonical SMILES for N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide is CS(N)(=O)=O.Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3.
What is the InChIKey of N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide?
The InChIKey is AYSYGOAKKRMGCV-NTISSMGPSA-N. The full InChI is InChI=1S/C28H31F3N4O6S.CH5NO2S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31;1-5(2,3)4/h5-8,13,16,32H,9-12,14-15H2,1-4H3;1H3,(H2,2,3,4)/t16-;/m0./s1.
What are the key properties of N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide?
N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide has a molecular weight of 703.76 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-[(3S)-3,4-dimethylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(trifluoromethoxy)phenyl]methanesulfonamide;methanesulfonamide is sourced from PubChem (CID 157272847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).