1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide

C37H48N4O6S2 — CID 5276408

IUPAC1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C37H48N4O6S2/c1-3-41(36(42)28-29-14-16-33(17-15-29)48(2,44)45)32-20-23-39(24-21-32)25-22-35(30-10-6-4-7-11-30)38-37(43)31-18-26-40(27-19-31)49(46,47)34-12-8-5-9-13-34/h4-17,31-32,35H,3,18-28H2,1-2H3,(H,38,43)/t35-/m0/s1
InChIKeyPBWCINUPMSVEJS-DHUJRADRSA-N
MW708.95 g/mol
LogP4.29
Rot. Bonds13

About 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (PubChem CID 5276408) has the molecular formula C37H48N4O6S2 and a molecular weight of 708.95 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
PubChem CID5276408
Molecular FormulaC37H48N4O6S2
Molecular Weight708.95 g/mol
Exact Mass708.30
IUPAC Name1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)CC1
InChIInChI=1S/C37H48N4O6S2/c1-3-41(36(42)28-29-14-16-33(17-15-29)48(2,44)45)32-20-23-39(24-21-32)25-22-35(30-10-6-4-7-11-30)38-37(43)31-18-26-40(27-19-31)49(46,47)34-12-8-5-9-13-34/h4-17,31-32,35H,3,18-28H2,1-2H3,(H,38,43)/t35-/m0/s1
InChIKeyPBWCINUPMSVEJS-DHUJRADRSA-N
XLogP4.29
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide (CID 5276408) is 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
The InChIKey is PBWCINUPMSVEJS-DHUJRADRSA-N. The full InChI is InChI=1S/C37H48N4O6S2/c1-3-41(36(42)28-29-14-16-33(17-15-29)48(2,44)45)32-20-23-39(24-21-32)25-22-35(30-10-6-4-7-11-30)38-37(43)31-18-26-40(27-19-31)49(46,47)34-12-8-5-9-13-34/h4-17,31-32,35H,3,18-28H2,1-2H3,(H,38,43)/t35-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide has a molecular weight of 708.95 g/mol, XLogP of 4.29, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide is sourced from PubChem (CID 5276408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).