N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide

C29H41N3O5S2 — CID 3533370

IUPACN-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C29H41N3O5S2/c1-18-9-11-20(12-10-18)39(36,37)32-27-31-26-21(15-25(35)30-19-7-5-4-6-8-19)28(2)14-13-24(34)29(3,17-33)23(28)16-22(26)38-27/h9-12,19,21,23-24,33-34H,4-8,13-17H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyUBKZYBDBQYEBEI-UHFFFAOYSA-N
MW575.80 g/mol
LogP4.51
Rot. Bonds7

About N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide

N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide (PubChem CID 3533370) has the molecular formula C29H41N3O5S2 and a molecular weight of 575.80 g/mol. Its IUPAC name is N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
PubChem CID3533370
Molecular FormulaC29H41N3O5S2
Molecular Weight575.80 g/mol
Exact Mass575.25
IUPAC NameN-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
SMILESCc1ccc(S(=O)(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C29H41N3O5S2/c1-18-9-11-20(12-10-18)39(36,37)32-27-31-26-21(15-25(35)30-19-7-5-4-6-8-19)28(2)14-13-24(34)29(3,17-33)23(28)16-22(26)38-27/h9-12,19,21,23-24,33-34H,4-8,13-17H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyUBKZYBDBQYEBEI-UHFFFAOYSA-N
XLogP4.51
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.80
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide with MolForge

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Related Compounds

2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-prop-2-ynylacetamide
CID 3827269
2-[(4S,4aR,7R,8R,8aS)-2-(benzylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-cyclohexylacetamide
CID 41184605
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[(2-methoxyacetyl)amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-cyclohexylacetamide
CID 25391012
N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-fluorobenzamide
CID 44716858
N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 5011935
2-[7-hydroxy-8-(hydroxymethyl)-2-(methanesulfonamido)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 3789350
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2,4a,8-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-propan-2-ylacetamide
CID 11867018
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(methylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-methoxyethyl)acetamide
CID 11883137
N-(2-acetamidoethyl)-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-phenyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide
CID 3856098
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 5162208
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 4585157
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(prop-2-enylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7135306

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The IUPAC name of N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide (CID 3533370) is N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide.
What is the SMILES notation for N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The canonical SMILES for N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide is Cc1ccc(S(=O)(=O)Nc2nc3c(s2)CC2C(C)(CO)C(O)CCC2(C)C3CC(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
The InChIKey is UBKZYBDBQYEBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5S2/c1-18-9-11-20(12-10-18)39(36,37)32-27-31-26-21(15-25(35)30-19-7-5-4-6-8-19)28(2)14-13-24(34)29(3,17-33)23(28)16-22(26)38-27/h9-12,19,21,23-24,33-34H,4-8,13-17H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide?
N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide has a molecular weight of 575.80 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetamide is sourced from PubChem (CID 3533370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).