1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide

About 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide

1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide (PubChem CID 130216692) has the molecular formula C26H28ClN7O4S and a molecular weight of 570.08 g/mol. Its IUPAC name is 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide
PubChem CID	130216692
Molecular Formula	C26H28ClN7O4S
Molecular Weight	570.08 g/mol
Exact Mass	569.16
IUPAC Name	1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide
SMILES	CS(=O)c1ccc(NC(=O)C2CC(N3CCOCC3)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChI	InChI=1S/C26H28ClN7O4S/c1-39(37)22-6-4-20(5-7-22)29-26(36)24-15-21(32-10-12-38-13-11-32)16-33(24)25(35)9-2-18-14-19(27)3-8-23(18)34-17-28-30-31-34/h2-9,14,17,21,24H,10-13,15-16H2,1H3,(H,29,36)/b9-2+
InChIKey	LXLMKYWZESDHAQ-XNWCZRBMSA-N
XLogP	2.01
TPSA	122.55 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.08
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide (CID 130216692) is 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide is CS(=O)c1ccc(NC(=O)C2CC(N3CCOCC3)CN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

The InChIKey is LXLMKYWZESDHAQ-XNWCZRBMSA-N. The full InChI is InChI=1S/C26H28ClN7O4S/c1-39(37)22-6-4-20(5-7-22)29-26(36)24-15-21(32-10-12-38-13-11-32)16-33(24)25(35)9-2-18-14-19(27)3-8-23(18)34-17-28-30-31-34/h2-9,14,17,21,24H,10-13,15-16H2,1H3,(H,29,36)/b9-2+.

What are the key properties of 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide?

1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 570.08 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]-N-(4-methylsulfinylphenyl)-4-morpholin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 130216692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).