3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

C25H29Cl2FN4O4S — CID 122460490

IUPAC3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H](CCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H29Cl2FN4O4S/c1-37(35,36)32-12-10-31(11-13-32)25(34)22(30-24(33)17-4-7-20(26)21(27)14-17)8-9-29-23-15-19(23)16-2-5-18(28)6-3-16/h2-7,14,19,22-23,29H,8-13,15H2,1H3,(H,30,33)/t19-,22-,23+/m0/s1
InChIKeyRPXVSAGJFRPJAW-AJSBUHFISA-N
MW571.50 g/mol
LogP2.87
Rot. Bonds9

About 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide

3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (PubChem CID 122460490) has the molecular formula C25H29Cl2FN4O4S and a molecular weight of 571.50 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
PubChem CID122460490
Molecular FormulaC25H29Cl2FN4O4S
Molecular Weight571.50 g/mol
Exact Mass570.13
IUPAC Name3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H](CCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H29Cl2FN4O4S/c1-37(35,36)32-12-10-31(11-13-32)25(34)22(30-24(33)17-4-7-20(26)21(27)14-17)8-9-29-23-15-19(23)16-2-5-18(28)6-3-16/h2-7,14,19,22-23,29H,8-13,15H2,1H3,(H,30,33)/t19-,22-,23+/m0/s1
InChIKeyRPXVSAGJFRPJAW-AJSBUHFISA-N
XLogP2.87
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide (CID 122460490) is 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is CS(=O)(=O)N1CCN(C(=O)[C@H](CCN[C@@H]2C[C@H]2c2ccc(F)cc2)NC(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
The InChIKey is RPXVSAGJFRPJAW-AJSBUHFISA-N. The full InChI is InChI=1S/C25H29Cl2FN4O4S/c1-37(35,36)32-12-10-31(11-13-32)25(34)22(30-24(33)17-4-7-20(26)21(27)14-17)8-9-29-23-15-19(23)16-2-5-18(28)6-3-16/h2-7,14,19,22-23,29H,8-13,15H2,1H3,(H,30,33)/t19-,22-,23+/m0/s1.
What are the key properties of 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide?
3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide has a molecular weight of 571.50 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 122460490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).