[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride

About [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride

[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride (PubChem CID 159347611) has the molecular formula C33H40Cl2N6O7S and a molecular weight of 735.69 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride.

Molecular Properties

Compound Name	[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride
PubChem CID	159347611
Molecular Formula	C33H40Cl2N6O7S
Molecular Weight	735.69 g/mol
Exact Mass	734.21
IUPAC Name	[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride
SMILES	[Cl-].[NH3+][C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O
InChI	InChI=1S/C33H39ClN6O7S.ClH/c34-24-12-14-25(15-13-24)37-48(45,46)38-31(43)33-17-23(33)10-4-2-1-3-5-11-27(35)30(42)40-20-26(16-28(40)29(41)36-33)47-32(44)39-18-21-8-6-7-9-22(21)19-39;/h4,6-10,12-15,23,26-28,37H,1-3,5,11,16-20,35H2,(H,36,41)(H,38,43);1H/b10-4-;/t23-,26-,27+,28+,33-;/m1./s1
InChIKey	LEZSKAPZGFTXEP-YUKJGDAXSA-N
XLogP	-0.76
TPSA	181.86 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

The IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride (CID 159347611) is [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride.

What is the SMILES notation for [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

The canonical SMILES for [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride is [Cl-].[NH3+][C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Nc2ccc(Cl)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4ccccc4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

The InChIKey is LEZSKAPZGFTXEP-YUKJGDAXSA-N. The full InChI is InChI=1S/C33H39ClN6O7S.ClH/c34-24-12-14-25(15-13-24)37-48(45,46)38-31(43)33-17-23(33)10-4-2-1-3-5-11-27(35)30(42)40-20-26(16-28(40)29(41)36-33)47-32(44)39-18-21-8-6-7-9-22(21)19-39;/h4,6-10,12-15,23,26-28,37H,1-3,5,11,16-20,35H2,(H,36,41)(H,38,43);1H/b10-4-;/t23-,26-,27+,28+,33-;/m1./s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride?

[(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride has a molecular weight of 735.69 g/mol, XLogP of -0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-[(4-chlorophenyl)sulfamoylcarbamoyl]-18-(1,3-dihydroisoindole-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]azanium chloride is sourced from PubChem (CID 159347611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).