N-[(3,5-difluorophenyl)methyl]-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

C30H35F2N3O5S2 — CID 3813081

IUPACN-[(3,5-difluorophenyl)methyl]-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)NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C30H35F2N3O5S2/c1-17-4-6-21(7-5-17)42(39,40)35-28-34-27-22(13-26(38)33-15-18-10-19(31)12-20(32)11-18)29(2)9-8-25(37)30(3,16-36)24(29)14-23(27)41-28/h4-7,10-12,22,24-25,36-37H,8-9,13-16H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyOPUKPURBOBVRKU-UHFFFAOYSA-N
MW619.76 g/mol
LogP4.65
Rot. Bonds8

About N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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 3813081) has the molecular formula C30H35F2N3O5S2 and a molecular weight of 619.76 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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 CID3813081
Molecular FormulaC30H35F2N3O5S2
Molecular Weight619.76 g/mol
Exact Mass619.20
IUPAC NameN-[(3,5-difluorophenyl)methyl]-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)NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C30H35F2N3O5S2/c1-17-4-6-21(7-5-17)42(39,40)35-28-34-27-22(13-26(38)33-15-18-10-19(31)12-20(32)11-18)29(2)9-8-25(37)30(3,16-36)24(29)14-23(27)41-28/h4-7,10-12,22,24-25,36-37H,8-9,13-16H2,1-3H3,(H,33,38)(H,34,35)
InChIKeyOPUKPURBOBVRKU-UHFFFAOYSA-N
XLogP4.65
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.76
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3,5-difluorophenyl)methyl]-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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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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 3813081) is N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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)NCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-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 OPUKPURBOBVRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N3O5S2/c1-17-4-6-21(7-5-17)42(39,40)35-28-34-27-22(13-26(38)33-15-18-10-19(31)12-20(32)11-18)29(2)9-8-25(37)30(3,16-36)24(29)14-23(27)41-28/h4-7,10-12,22,24-25,36-37H,8-9,13-16H2,1-3H3,(H,33,38)(H,34,35).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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 619.76 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-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 3813081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).