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

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

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 146243017) has the molecular formula C32H41FN6O5S2 and a molecular weight of 672.85 g/mol. Its IUPAC name is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name	4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID	146243017
Molecular Formula	C32H41FN6O5S2
Molecular Weight	672.85 g/mol
Exact Mass	672.26
IUPAC Name	4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILES	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]1c1ccc(F)cc1
InChI	InChI=1S/C32H41FN6O5S2/c1-5-16-36(30-22-29(30)24-8-10-25(33)11-9-24)17-6-7-26-23-39(27-12-14-28(15-13-27)46(43,44)35(2)3)32(40)31(34-26)37-18-20-38(21-19-37)45(4,41)42/h5,8-15,23,29-30H,1,6-7,16-22H2,2-4H3/t29-,30+/m0/s1
InChIKey	KCGCBFFMPISFCD-XZWHSSHBSA-N
XLogP	2.68
TPSA	116.13 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.85
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)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-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 146243017) is 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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]1c1ccc(F)cc1.

What is the InChIKey of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?

The InChIKey is KCGCBFFMPISFCD-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H41FN6O5S2/c1-5-16-36(30-22-29(30)24-8-10-25(33)11-9-24)17-6-7-26-23-39(27-12-14-28(15-13-27)46(43,44)35(2)3)32(40)31(34-26)37-18-20-38(21-19-37)45(4,41)42/h5,8-15,23,29-30H,1,6-7,16-22H2,2-4H3/t29-,30+/m0/s1.

What are the key properties of 4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide?

4-[5-[3-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 672.85 g/mol, XLogP of 2.68, 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-fluorophenyl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 146243017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).