(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide

About (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide

(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide (PubChem CID 58176809) has the molecular formula C35H41ClN2O6S and a molecular weight of 653.24 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide
PubChem CID	58176809
Molecular Formula	C35H41ClN2O6S
Molecular Weight	653.24 g/mol
Exact Mass	652.24
IUPAC Name	(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide
SMILES	C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2Cc3cc(Oc4cccc(Cl)c4)ccc3CN2C1=O
InChI	InChI=1S/C35H41ClN2O6S/c1-23-9-6-4-3-5-7-10-26-20-35(26,33(41)37-45(42,43)34(2)15-16-34)21-31(39)30-18-25-17-29(44-28-12-8-11-27(36)19-28)14-13-24(25)22-38(30)32(23)40/h7-8,10-14,17,19,23,26,30H,3-6,9,15-16,18,20-22H2,1-2H3,(H,37,41)/b10-7-/t23-,26+,30-,35+/m0/s1
InChIKey	QHJZVFXHTDXOHO-BQBADVNZSA-N
XLogP	6.51
TPSA	109.85 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.24
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide (CID 58176809) is (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide is C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2Cc3cc(Oc4cccc(Cl)c4)ccc3CN2C1=O.

What is the InChIKey of (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide?

The InChIKey is QHJZVFXHTDXOHO-BQBADVNZSA-N. The full InChI is InChI=1S/C35H41ClN2O6S/c1-23-9-6-4-3-5-7-10-26-20-35(26,33(41)37-45(42,43)34(2)15-16-34)21-31(39)30-18-25-17-29(44-28-12-8-11-27(36)19-28)14-13-24(25)22-38(30)32(23)40/h7-8,10-14,17,19,23,26,30H,3-6,9,15-16,18,20-22H2,1-2H3,(H,37,41)/b10-7-/t23-,26+,30-,35+/m0/s1.

What are the key properties of (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide?

(1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide has a molecular weight of 653.24 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,14S)-21-(3-chlorophenoxy)-14-methyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-16-azatetracyclo[14.8.0.04,6.018,23]tetracosa-7,18(23),19,21-tetraene-4-carboxamide is sourced from PubChem (CID 58176809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).