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

C27H37N3O4S2 — CID 3858727

IUPAC2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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(C)C1CCC2(C)Cc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3C(C)C2C1O
InChIInChI=1S/C27H37N3O4S2/c1-7-14-30(6)25(32)17(3)20-12-13-27(5)15-21-23(18(4)22(27)24(20)31)28-26(35-21)29-36(33,34)19-10-8-16(2)9-11-19/h7-11,17-18,20,22,24,31H,1,12-15H2,2-6H3,(H,28,29)
InChIKeySZJVBPRPFPMLOG-UHFFFAOYSA-N
MW531.74 g/mol
LogP4.59
Rot. Bonds7

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

2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 3858727) has the molecular formula C27H37N3O4S2 and a molecular weight of 531.74 g/mol. Its IUPAC name is 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
PubChem CID3858727
Molecular FormulaC27H37N3O4S2
Molecular Weight531.74 g/mol
Exact Mass531.22
IUPAC Name2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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(C)C1CCC2(C)Cc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3C(C)C2C1O
InChIInChI=1S/C27H37N3O4S2/c1-7-14-30(6)25(32)17(3)20-12-13-27(5)15-21-23(18(4)22(27)24(20)31)28-26(35-21)29-36(33,34)19-10-8-16(2)9-11-19/h7-11,17-18,20,22,24,31H,1,12-15H2,2-6H3,(H,28,29)
InChIKeySZJVBPRPFPMLOG-UHFFFAOYSA-N
XLogP4.59
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.74
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 3858727) is 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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(C)C1CCC2(C)Cc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3C(C)C2C1O.
What is the InChIKey of 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The InChIKey is SZJVBPRPFPMLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S2/c1-7-14-30(6)25(32)17(3)20-12-13-27(5)15-21-23(18(4)22(27)24(20)31)28-26(35-21)29-36(33,34)19-10-8-16(2)9-11-19/h7-11,17-18,20,22,24,31H,1,12-15H2,2-6H3,(H,28,29).
What are the key properties of 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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 531.74 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-4,8a-dimethyl-2-[(4-methylphenyl)sulfonylamino]-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 3858727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).