1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

C29H38F2N4O6S2 — CID 70337582

IUPAC1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CCN2)CC1=O
InChIInChI=1S/C29H38F2N4O6S2/c1-3-4-10-34-18-21(15-28(34)36)29(37)33-24(14-20-12-22(30)16-23(31)13-20)17-25-19-35(11-9-32-25)43(40,41)27-7-5-26(6-8-27)42(2,38)39/h5-8,12-13,16,21,24-25,32H,3-4,9-11,14-15,17-19H2,1-2H3,(H,33,37)/t21?,24?,25-/m0/s1
InChIKeyJKZSDLNHXJFLAV-MTQWGCILSA-N
MW640.78 g/mol
LogP2.10
Rot. Bonds12

About 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70337582) has the molecular formula C29H38F2N4O6S2 and a molecular weight of 640.78 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70337582
Molecular FormulaC29H38F2N4O6S2
Molecular Weight640.78 g/mol
Exact Mass640.22
IUPAC Name1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CCN2)CC1=O
InChIInChI=1S/C29H38F2N4O6S2/c1-3-4-10-34-18-21(15-28(34)36)29(37)33-24(14-20-12-22(30)16-23(31)13-20)17-25-19-35(11-9-32-25)43(40,41)27-7-5-26(6-8-27)42(2,38)39/h5-8,12-13,16,21,24-25,32H,3-4,9-11,14-15,17-19H2,1-2H3,(H,33,37)/t21?,24?,25-/m0/s1
InChIKeyJKZSDLNHXJFLAV-MTQWGCILSA-N
XLogP2.10
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.78
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 70337582) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)CCN2)CC1=O.
What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JKZSDLNHXJFLAV-MTQWGCILSA-N. The full InChI is InChI=1S/C29H38F2N4O6S2/c1-3-4-10-34-18-21(15-28(34)36)29(37)33-24(14-20-12-22(30)16-23(31)13-20)17-25-19-35(11-9-32-25)43(40,41)27-7-5-26(6-8-27)42(2,38)39/h5-8,12-13,16,21,24-25,32H,3-4,9-11,14-15,17-19H2,1-2H3,(H,33,37)/t21?,24?,25-/m0/s1.
What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 640.78 g/mol, XLogP of 2.10, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70337582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).