(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide

C21H28N4O4S2 — CID 118370283

IUPAC(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide
SMILESCC1=CC=C2N=C(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](S(=O)(=O)NCCN)[C@@H]2C1
InChIInChI=1S/C21H28N4O4S2/c1-15-6-7-18-17(12-15)20(31(28,29)23-9-8-22)13-21(24-18)25-10-11-30(26,27)19-5-3-2-4-16(19)14-25/h2-7,17,20,23H,8-14,22H2,1H3/t17-,20+/m1/s1
InChIKeyQBYKXAHRXITGEG-XLIONFOSSA-N
MW464.61 g/mol
LogP1.17
Rot. Bonds4

About (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide

(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide (PubChem CID 118370283) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide.

Molecular Properties

Compound Name(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide
PubChem CID118370283
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC Name(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide
SMILESCC1=CC=C2N=C(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](S(=O)(=O)NCCN)[C@@H]2C1
InChIInChI=1S/C21H28N4O4S2/c1-15-6-7-18-17(12-15)20(31(28,29)23-9-8-22)13-21(24-18)25-10-11-30(26,27)19-5-3-2-4-16(19)14-25/h2-7,17,20,23H,8-14,22H2,1H3/t17-,20+/m1/s1
InChIKeyQBYKXAHRXITGEG-XLIONFOSSA-N
XLogP1.17
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-7-fluoro-6-methyl-6,7-dihydroquinolin-4-amine
CID 163830451
N'-[(2E,8E)-10-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-5-fluoro-4,5-dihydroazecin-8-yl]ethane-1,2-diamine
CID 163884750
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-4a,5-dihydroquinolin-4-amine
CID 71262334
(3E)-6-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-3-[(Z)-2-methylpent-2-enylidene]-2H-pyridine-4-sulfonyl chloride
CID 89410021
(4R,6E)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-[(Z)-3-methylpent-2-enylidene]-4,5-dihydro-3H-pyridine-4-sulfonamide
CID 89410039
(E)-2-[(Z)-[4-(3-aminopropylamino)-6-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-2-methylidene-3-pyridinylidene]methyl]but-2-enenitrile
CID 118370274
(8aS)-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-8,8a-dihydroquinoline-4-sulfonyl chloride
CID 118370278
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-3,4,5,6-tetrahydroquinolin-4-amine
CID 123220430
4-[[2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine
CID 123821784
(4aS)-N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-4a,6-dimethyl-4,5-dihydro-3H-quinolin-4-amine
CID 144525542
2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-N,6-dimethyl-3,4,6,7,8,8a-hexahydroquinolin-4-amine
CID 163518713
N-[(1-aminocyclopropyl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methyl-6,7-dihydroquinazolin-4-amine
CID 163731859

Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide?
The IUPAC name of (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide (CID 118370283) is (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide.
What is the SMILES notation for (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide?
The canonical SMILES for (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide is CC1=CC=C2N=C(N3CCS(=O)(=O)c4ccccc4C3)C[C@H](S(=O)(=O)NCCN)[C@@H]2C1.
What is the InChIKey of (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide?
The InChIKey is QBYKXAHRXITGEG-XLIONFOSSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-15-6-7-18-17(12-15)20(31(28,29)23-9-8-22)13-21(24-18)25-10-11-30(26,27)19-5-3-2-4-16(19)14-25/h2-7,17,20,23H,8-14,22H2,1H3/t17-,20+/m1/s1.
What are the key properties of (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide?
(4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide has a molecular weight of 464.61 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-N-(2-aminoethyl)-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methyl-3,4,4a,5-tetrahydroquinoline-4-sulfonamide is sourced from PubChem (CID 118370283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).