(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide

C38H43N5O5S — CID 10463029

IUPAC(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide
SMILESCCN1CCC[C@H]1CNC(=O)[C@@H]1CN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H43N5O5S/c1-2-41-23-9-14-33(41)26-39-37(44)36-27-42(38(45)40-32-17-19-34(20-18-32)48-28-29-10-5-3-6-11-29)24-25-43(36)49(46,47)35-21-15-31(16-22-35)30-12-7-4-8-13-30/h3-8,10-13,15-22,33,36H,2,9,14,23-28H2,1H3,(H,39,44)(H,40,45)/t33-,36-/m0/s1
InChIKeyBLGWUXPSVRNUKP-JUKUECOXSA-N
MW681.86 g/mol
LogP5.44
Rot. Bonds11

About (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide

(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide (PubChem CID 10463029) has the molecular formula C38H43N5O5S and a molecular weight of 681.86 g/mol. Its IUPAC name is (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide
PubChem CID10463029
Molecular FormulaC38H43N5O5S
Molecular Weight681.86 g/mol
Exact Mass681.30
IUPAC Name(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide
SMILESCCN1CCC[C@H]1CNC(=O)[C@@H]1CN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H43N5O5S/c1-2-41-23-9-14-33(41)26-39-37(44)36-27-42(38(45)40-32-17-19-34(20-18-32)48-28-29-10-5-3-6-11-29)24-25-43(36)49(46,47)35-21-15-31(16-22-35)30-12-7-4-8-13-30/h3-8,10-13,15-22,33,36H,2,9,14,23-28H2,1H3,(H,39,44)(H,40,45)/t33-,36-/m0/s1
InChIKeyBLGWUXPSVRNUKP-JUKUECOXSA-N
XLogP5.44
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide with MolForge

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Related Compounds

(3R)-3-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 10417856
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 8839794
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087672
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087674
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
4-(4-cyanophenyl)sulfonyl-N-(4-ethoxyphenyl)-3-(4-phenylpiperazine-1-carbonyl)piperazine-1-carboxamide
CID 134085078
N'-(4-ethoxyphenyl)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 7255910
N'-(4-ethoxyphenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 3156748
(3R)-2-(4-methylphenyl)sulfonyl-N-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2320240
N-[4-[[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1026068
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 67409714

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide (CID 10463029) is (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide is CCN1CCC[C@H]1CNC(=O)[C@@H]1CN(C(=O)Nc2ccc(OCc3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide?
The InChIKey is BLGWUXPSVRNUKP-JUKUECOXSA-N. The full InChI is InChI=1S/C38H43N5O5S/c1-2-41-23-9-14-33(41)26-39-37(44)36-27-42(38(45)40-32-17-19-34(20-18-32)48-28-29-10-5-3-6-11-29)24-25-43(36)49(46,47)35-21-15-31(16-22-35)30-12-7-4-8-13-30/h3-8,10-13,15-22,33,36H,2,9,14,23-28H2,1H3,(H,39,44)(H,40,45)/t33-,36-/m0/s1.
What are the key properties of (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide?
(3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide has a molecular weight of 681.86 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-N-(4-phenylmethoxyphenyl)-4-(4-phenylphenyl)sulfonylpiperazine-1,3-dicarboxamide is sourced from PubChem (CID 10463029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).