trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide

C32H32ClN7O4S — CID 129129465

IUPACtrans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C32H32ClN7O4S/c33-24-12-13-30(40-22-34-36-37-40)23(19-24)11-14-31(41)28-20-26(21-29(28)32(42)35-25-7-3-1-4-8-25)38-15-17-39(18-16-38)45(43,44)27-9-5-2-6-10-27/h1-14,19,22,26,28-29H,15-18,20-21H2,(H,35,42)/b14-11+/t26-,28?,29-/m1/s1
InChIKeyXBEIPXKXZBVQSD-SLDUEEHPSA-N
MW646.17 g/mol
LogP3.94
Rot. Bonds9

About trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide

trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide (PubChem CID 129129465) has the molecular formula C32H32ClN7O4S and a molecular weight of 646.17 g/mol. Its IUPAC name is trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide
PubChem CID129129465
Molecular FormulaC32H32ClN7O4S
Molecular Weight646.17 g/mol
Exact Mass645.19
IUPAC Nametrans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide
SMILESO=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C[C@H]1C(=O)Nc1ccccc1
InChIInChI=1S/C32H32ClN7O4S/c33-24-12-13-30(40-22-34-36-37-40)23(19-24)11-14-31(41)28-20-26(21-29(28)32(42)35-25-7-3-1-4-8-25)38-15-17-39(18-16-38)45(43,44)27-9-5-2-6-10-27/h1-14,19,22,26,28-29H,15-18,20-21H2,(H,35,42)/b14-11+/t26-,28?,29-/m1/s1
InChIKeyXBEIPXKXZBVQSD-SLDUEEHPSA-N
XLogP3.94
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.17
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 59402181
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CID 59402200
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CID 68472369
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CID 90071489
CID 90071489

Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide (CID 129129465) is trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide is O=C(/C=C/c1cc(Cl)ccc1-n1cnnn1)C1C[C@@H](N2CCN(S(=O)(=O)c3ccccc3)CC2)C[C@H]1C(=O)Nc1ccccc1.
What is the InChIKey of trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide?
The InChIKey is XBEIPXKXZBVQSD-SLDUEEHPSA-N. The full InChI is InChI=1S/C32H32ClN7O4S/c33-24-12-13-30(40-22-34-36-37-40)23(19-24)11-14-31(41)28-20-26(21-29(28)32(42)35-25-7-3-1-4-8-25)38-15-17-39(18-16-38)45(43,44)27-9-5-2-6-10-27/h1-14,19,22,26,28-29H,15-18,20-21H2,(H,35,42)/b14-11+/t26-,28?,29-/m1/s1.
What are the key properties of trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide?
trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide has a molecular weight of 646.17 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-4-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 129129465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).