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

C32H37FN4O6S2 — CID 122460419

IUPACN-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C32H37FN4O6S2/c1-44(40,41)27-13-9-23(10-14-27)22-3-5-25(6-4-22)31(38)35-29(32(39)36-17-19-37(20-18-36)45(2,42)43)15-16-34-30-21-28(30)24-7-11-26(33)12-8-24/h3-14,28-30,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-,30+/m0/s1
InChIKeyQPYLDGTWBHNVTJ-OIFRRMEBSA-N
MW656.80 g/mol
LogP2.63
Rot. Bonds11

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

N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide (PubChem CID 122460419) has the molecular formula C32H37FN4O6S2 and a molecular weight of 656.80 g/mol. Its IUPAC name is N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
PubChem CID122460419
Molecular FormulaC32H37FN4O6S2
Molecular Weight656.80 g/mol
Exact Mass656.21
IUPAC NameN-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1
InChIInChI=1S/C32H37FN4O6S2/c1-44(40,41)27-13-9-23(10-14-27)22-3-5-25(6-4-22)31(38)35-29(32(39)36-17-19-37(20-18-36)45(2,42)43)15-16-34-30-21-28(30)24-7-11-26(33)12-8-24/h3-14,28-30,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-,30+/m0/s1
InChIKeyQPYLDGTWBHNVTJ-OIFRRMEBSA-N
XLogP2.63
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.80
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122488468
N-[(2S)-4-amino-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 129124962
N-[4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122460669
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
N-[(2S)-6-[[(2S)-2-(4-methoxyphenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125107
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;N-[(2S)-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;[(4S)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxo-4-[(4-phenylbenzoyl)amino]pentyl] methanesulfonate;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 159826305
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
4-fluoro-N-[5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]benzamide
CID 123723921
N-[(2S)-4-[[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonyl-3-oxopiperazin-1-yl)-1-oxobutan-2-yl]-6-methoxynaphthalene-2-carboxamide
CID 156548911
N-[(2S)-6-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)-1-oxohexan-2-yl]-4-pyrimidin-2-ylbenzamide
CID 122460401

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide (CID 122460419) is N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CCN[C@@H]3C[C@H]3c3ccc(F)cc3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2)cc1.
What is the InChIKey of N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
The InChIKey is QPYLDGTWBHNVTJ-OIFRRMEBSA-N. The full InChI is InChI=1S/C32H37FN4O6S2/c1-44(40,41)27-13-9-23(10-14-27)22-3-5-25(6-4-22)31(38)35-29(32(39)36-17-19-37(20-18-36)45(2,42)43)15-16-34-30-21-28(30)24-7-11-26(33)12-8-24/h3-14,28-30,34H,15-21H2,1-2H3,(H,35,38)/t28-,29-,30+/m0/s1.
What are the key properties of N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide?
N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide has a molecular weight of 656.80 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 122460419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).