4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

C33H45FN6O5S2 — CID 146251858

IUPAC4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1)[C@@H]1C[C@H]1C1(C)C=CC(F)=CC1
InChIInChI=1S/C33H45FN6O5S2/c1-6-17-37(30-23-29(30)33(2)15-13-25(34)14-16-33)18-7-8-26-24-40(27-9-11-28(12-10-27)47(44,45)36(3)4)32(41)31(35-26)38-19-21-39(22-20-38)46(5,42)43/h6,9-15,24,29-30H,1,7-8,16-23H2,2-5H3/t29-,30-,33?/m1/s1
InChIKeyODKMBHYYPIAHKD-XMOVUWPTSA-N
MW688.89 g/mol
LogP3.19
Rot. Bonds13

About 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide

4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146251858) has the molecular formula C33H45FN6O5S2 and a molecular weight of 688.89 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID146251858
Molecular FormulaC33H45FN6O5S2
Molecular Weight688.89 g/mol
Exact Mass688.29
IUPAC Name4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESC=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1)[C@@H]1C[C@H]1C1(C)C=CC(F)=CC1
InChIInChI=1S/C33H45FN6O5S2/c1-6-17-37(30-23-29(30)33(2)15-13-25(34)14-16-33)18-7-8-26-24-40(27-9-11-28(12-10-27)47(44,45)36(3)4)32(41)31(35-26)38-19-21-39(22-20-38)46(5,42)43/h6,9-15,24,29-30H,1,7-8,16-23H2,2-5H3/t29-,30-,33?/m1/s1
InChIKeyODKMBHYYPIAHKD-XMOVUWPTSA-N
XLogP3.19
TPSA116.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.89
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 146251858) is 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]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-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is C=CCN(CCCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(S(C)(=O)=O)CC2)n1)[C@@H]1C[C@H]1C1(C)C=CC(F)=CC1.
What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ODKMBHYYPIAHKD-XMOVUWPTSA-N. The full InChI is InChI=1S/C33H45FN6O5S2/c1-6-17-37(30-23-29(30)33(2)15-13-25(34)14-16-33)18-7-8-26-24-40(27-9-11-28(12-10-27)47(44,45)36(3)4)32(41)31(35-26)38-19-21-39(22-20-38)46(5,42)43/h6,9-15,24,29-30H,1,7-8,16-23H2,2-5H3/t29-,30-,33?/m1/s1.
What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 688.89 g/mol, XLogP of 3.19, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146251858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).