(2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

C26H34ClN3O4S2 — CID 25039069

IUPAC(2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34ClN3O4S2/c1-6-13-30(5)24(32)15(2)19-11-12-26(4)14-20-22(16(3)21(26)23(19)31)28-25(35-20)29-36(33,34)18-9-7-17(27)8-10-18/h6-10,15-16,19,21,23,31H,1,11-14H2,2-5H3,(H,28,29)/t15-,16-,19?,21+,23-,26-/m0/s1
InChIKeyGLUTZSRWCGDBCD-BYOGODCKSA-N
MW552.16 g/mol
LogP4.93
Rot. Bonds7

About (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

(2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 25039069) has the molecular formula C26H34ClN3O4S2 and a molecular weight of 552.16 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
PubChem CID25039069
Molecular FormulaC26H34ClN3O4S2
Molecular Weight552.16 g/mol
Exact Mass551.17
IUPAC Name(2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C26H34ClN3O4S2/c1-6-13-30(5)24(32)15(2)19-11-12-26(4)14-20-22(16(3)21(26)23(19)31)28-25(35-20)29-36(33,34)18-9-7-17(27)8-10-18/h6-10,15-16,19,21,23,31H,1,11-14H2,2-5H3,(H,28,29)/t15-,16-,19?,21+,23-,26-/m0/s1
InChIKeyGLUTZSRWCGDBCD-BYOGODCKSA-N
XLogP4.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.16
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 25039069) is (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is C=CCN(C)C(=O)[C@@H](C)C1CC[C@@]2(C)Cc3sc(NS(=O)(=O)c4ccc(Cl)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The InChIKey is GLUTZSRWCGDBCD-BYOGODCKSA-N. The full InChI is InChI=1S/C26H34ClN3O4S2/c1-6-13-30(5)24(32)15(2)19-11-12-26(4)14-20-22(16(3)21(26)23(19)31)28-25(35-20)29-36(33,34)18-9-7-17(27)8-10-18/h6-10,15-16,19,21,23,31H,1,11-14H2,2-5H3,(H,28,29)/t15-,16-,19?,21+,23-,26-/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
(2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide has a molecular weight of 552.16 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,8aS)-2-[(4-chlorophenyl)sulfonylamino]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 25039069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).