(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide

C22H32N4O4S2 — CID 89410039

IUPAC(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide
SMILESCC/C(C)=C\C=C1/C[C@@H](S(=O)(=O)NCCN)CC(N2CCS(=O)(=O)c3ccccc3C2)=N1
InChIInChI=1S/C22H32N4O4S2/c1-3-17(2)8-9-19-14-20(32(29,30)24-11-10-23)15-22(25-19)26-12-13-31(27,28)21-7-5-4-6-18(21)16-26/h4-9,20,24H,3,10-16,23H2,1-2H3/b17-8-,19-9+/t20-/m1/s1
InChIKeyRQCCCPOZJUCGQF-NVQNFWDLSA-N
MW480.66 g/mol
LogP1.96
Rot. Bonds6

About (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide

(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide (PubChem CID 89410039) has the molecular formula C22H32N4O4S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide.

Molecular Properties

Compound Name(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide
PubChem CID89410039
Molecular FormulaC22H32N4O4S2
Molecular Weight480.66 g/mol
Exact Mass480.19
IUPAC Name(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide
SMILESCC/C(C)=C\C=C1/C[C@@H](S(=O)(=O)NCCN)CC(N2CCS(=O)(=O)c3ccccc3C2)=N1
InChIInChI=1S/C22H32N4O4S2/c1-3-17(2)8-9-19-14-20(32(29,30)24-11-10-23)15-22(25-19)26-12-13-31(27,28)21-7-5-4-6-18(21)16-26/h4-9,20,24H,3,10-16,23H2,1-2H3/b17-8-,19-9+/t20-/m1/s1
InChIKeyRQCCCPOZJUCGQF-NVQNFWDLSA-N
XLogP1.96
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide?
The IUPAC name of (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide (CID 89410039) is (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide.
What is the SMILES notation for (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide?
The canonical SMILES for (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide is CC/C(C)=C\C=C1/C[C@@H](S(=O)(=O)NCCN)CC(N2CCS(=O)(=O)c3ccccc3C2)=N1.
What is the InChIKey of (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide?
The InChIKey is RQCCCPOZJUCGQF-NVQNFWDLSA-N. The full InChI is InChI=1S/C22H32N4O4S2/c1-3-17(2)8-9-19-14-20(32(29,30)24-11-10-23)15-22(25-19)26-12-13-31(27,28)21-7-5-4-6-18(21)16-26/h4-9,20,24H,3,10-16,23H2,1-2H3/b17-8-,19-9+/t20-/m1/s1.
What are the key properties of (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide?
(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide has a molecular weight of 480.66 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide is sourced from PubChem (CID 89410039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).