(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

C26H32ClN5O7S4 — CID 22901472

IUPAC(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESO=C(NOC1CCCCO1)[C@H]1CN(S(=O)(=O)CC(S)Cc2ncc[nH]2)CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C26H32ClN5O7S4/c27-19-6-4-18(5-7-19)22-8-9-25(41-22)43(36,37)32-13-12-31(42(34,35)17-20(40)15-23-28-10-11-29-23)16-21(32)26(33)30-39-24-3-1-2-14-38-24/h4-11,20-21,24,40H,1-3,12-17H2,(H,28,29)(H,30,33)/t20?,21-,24?/m1/s1
InChIKeyZXFBPTXWJRZHNP-ZPGVXSSASA-N
MW690.29 g/mol
LogP2.91
Rot. Bonds11

About (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (PubChem CID 22901472) has the molecular formula C26H32ClN5O7S4 and a molecular weight of 690.29 g/mol. Its IUPAC name is (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
PubChem CID22901472
Molecular FormulaC26H32ClN5O7S4
Molecular Weight690.29 g/mol
Exact Mass689.09
IUPAC Name(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESO=C(NOC1CCCCO1)[C@H]1CN(S(=O)(=O)CC(S)Cc2ncc[nH]2)CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C26H32ClN5O7S4/c27-19-6-4-18(5-7-19)22-8-9-25(41-22)43(36,37)32-13-12-31(42(34,35)17-20(40)15-23-28-10-11-29-23)16-21(32)26(33)30-39-24-3-1-2-14-38-24/h4-11,20-21,24,40H,1-3,12-17H2,(H,28,29)(H,30,33)/t20?,21-,24?/m1/s1
InChIKeyZXFBPTXWJRZHNP-ZPGVXSSASA-N
XLogP2.91
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.29
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (CID 22901472) is (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is O=C(NOC1CCCCO1)[C@H]1CN(S(=O)(=O)CC(S)Cc2ncc[nH]2)CCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The InChIKey is ZXFBPTXWJRZHNP-ZPGVXSSASA-N. The full InChI is InChI=1S/C26H32ClN5O7S4/c27-19-6-4-18(5-7-19)22-8-9-25(41-22)43(36,37)32-13-12-31(42(34,35)17-20(40)15-23-28-10-11-29-23)16-21(32)26(33)30-39-24-3-1-2-14-38-24/h4-11,20-21,24,40H,1-3,12-17H2,(H,28,29)(H,30,33)/t20?,21-,24?/m1/s1.
What are the key properties of (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
(2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide has a molecular weight of 690.29 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(4-chlorophenyl)thiophen-2-yl]sulfonyl-4-[3-(1H-imidazol-2-yl)-2-sulfanylpropyl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is sourced from PubChem (CID 22901472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).