4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

C29H37FN6O5S2 — CID 146243077

IUPAC4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCN(S(C)(=O)=O)CC3)c2=O)cc1
InChIInChI=1S/C29H37FN6O5S2/c1-33(2)43(40,41)25-12-10-24(11-13-25)36-20-23(5-4-14-31-27-19-26(27)21-6-8-22(30)9-7-21)32-28(29(36)37)34-15-17-35(18-16-34)42(3,38)39/h6-13,20,26-27,31H,4-5,14-19H2,1-3H3/t26-,27+/m0/s1
InChIKeyNLYCMJPVXFPWFB-RRPNLBNLSA-N
MW632.78 g/mol
LogP1.78
Rot. Bonds11

About 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146243077) has the molecular formula C29H37FN6O5S2 and a molecular weight of 632.78 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID146243077
Molecular FormulaC29H37FN6O5S2
Molecular Weight632.78 g/mol
Exact Mass632.23
IUPAC Name4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCN(S(C)(=O)=O)CC3)c2=O)cc1
InChIInChI=1S/C29H37FN6O5S2/c1-33(2)43(40,41)25-12-10-24(11-13-25)36-20-23(5-4-14-31-27-19-26(27)21-6-8-22(30)9-7-21)32-28(29(36)37)34-15-17-35(18-16-34)42(3,38)39/h6-13,20,26-27,31H,4-5,14-19H2,1-3H3/t26-,27+/m0/s1
InChIKeyNLYCMJPVXFPWFB-RRPNLBNLSA-N
XLogP1.78
TPSA124.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.78
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-Oxo-4-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]amino]ethyl]benzenesulfonamide
CID 16025818
4-(2-{[4-(3-Fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}ethyl)benzenesulfonamide
CID 8721605
2-[4-(4-fluorophenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]-N-(4-sulfamoylphenyl)acetamide
CID 25884792
4-(2-{[4-(4-Methylphenyl)-3-oxo-3,4-dihydropyrazin-2-yl]amino}ethyl)benzene-1-sulfonamide
CID 20941569
N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide
CID 58878649
(1Z)-1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
CID 59466225
2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-2-oxo-N-(4-sulfamoyl-phenyl)-acetamide
CID 69101225
N-[4-[[1-[(3R)-3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfamoyl]phenyl]acetamide
CID 69361184
1-(1-aminoethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
CID 91292461
N-[4-[[1-[3-(3,5-difluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propyl]piperidin-4-yl]methylsulfinamoyl]phenyl]acetamide
CID 142992251
4-[4-[4-(dimethylsulfamoyl)phenyl]-6-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-oxopyrazin-2-yl]piperazine-1-carboxylic acid
CID 146242920
1-(4-fluorophenyl)-5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)pyrazin-2-one
CID 146242922

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 146243077) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-n2cc(CCCN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(N3CCN(S(C)(=O)=O)CC3)c2=O)cc1.
What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NLYCMJPVXFPWFB-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H37FN6O5S2/c1-33(2)43(40,41)25-12-10-24(11-13-25)36-20-23(5-4-14-31-27-19-26(27)21-6-8-22(30)9-7-21)32-28(29(36)37)34-15-17-35(18-16-34)42(3,38)39/h6-13,20,26-27,31H,4-5,14-19H2,1-3H3/t26-,27+/m0/s1.
What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 632.78 g/mol, XLogP of 1.78, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146243077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).