2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide

C29H30BrNO6S — CID 110166269

IUPAC2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide
SMILESCC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)NS(=O)(=O)c3ccc(Br)cc3)CC[C@H]21
InChIInChI=1S/C29H30BrNO6S/c1-29(2)25-14-10-22(17-27(32)31-38(33,34)23-12-8-20(30)9-13-23)36-28(25)24-16-21(11-15-26(24)37-29)35-18-19-6-4-3-5-7-19/h3-9,11-13,15-16,22,25,28H,10,14,17-18H2,1-2H3,(H,31,32)/t22-,25+,28-/m0/s1
InChIKeyKYVCVBVKMQMQEZ-DLNIMUOOSA-N
MW600.53 g/mol
LogP5.93
Rot. Bonds7

About 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide

2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide (PubChem CID 110166269) has the molecular formula C29H30BrNO6S and a molecular weight of 600.53 g/mol. Its IUPAC name is 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide
PubChem CID110166269
Molecular FormulaC29H30BrNO6S
Molecular Weight600.53 g/mol
Exact Mass599.10
IUPAC Name2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide
SMILESCC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)NS(=O)(=O)c3ccc(Br)cc3)CC[C@H]21
InChIInChI=1S/C29H30BrNO6S/c1-29(2)25-14-10-22(17-27(32)31-38(33,34)23-12-8-20(30)9-13-23)36-28(25)24-16-21(11-15-26(24)37-29)35-18-19-6-4-3-5-7-19/h3-9,11-13,15-16,22,25,28H,10,14,17-18H2,1-2H3,(H,31,32)/t22-,25+,28-/m0/s1
InChIKeyKYVCVBVKMQMQEZ-DLNIMUOOSA-N
XLogP5.93
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.53
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]acetyl]-benzylamino]acetic acid
CID 110155453
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787
(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110146068
3-[(2S,4aR,5S,10bR)-2-(3-aminopropyl)-5-methyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-5-yl]propanoic acid
CID 155989398
(2R,4aR,10bR)-N-(3-bromophenyl)sulfonyl-5,5-dimethyl-2-propyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
CID 110166279
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
CID 19593330
methyl 2-[(2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-methylsulfonylamino]acetate
CID 59941055
4-bromo-N-(4-phenylmethoxyphenyl)benzenesulfonamide
CID 3334756
methyl (2R,4aS,10bS)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxylate
CID 110146097
(2S,4aR,10bR)-2-[(4-fluorophenyl)methyl]-5,5-dimethyl-N-[2-(trifluoromethyl)phenyl]sulfonyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-9-carboxamide
CID 110166257
methyl (2R)-2-[(4-bromophenyl)sulfonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 154634382
N-(4-bromophenyl)sulfonyl-2-(3-methylphenoxy)acetamide
CID 1034415

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide?
The IUPAC name of 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide (CID 110166269) is 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide.
What is the SMILES notation for 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide?
The canonical SMILES for 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide is CC1(C)Oc2ccc(OCc3ccccc3)cc2[C@@H]2O[C@H](CC(=O)NS(=O)(=O)c3ccc(Br)cc3)CC[C@H]21.
What is the InChIKey of 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide?
The InChIKey is KYVCVBVKMQMQEZ-DLNIMUOOSA-N. The full InChI is InChI=1S/C29H30BrNO6S/c1-29(2)25-14-10-22(17-27(32)31-38(33,34)23-12-8-20(30)9-13-23)36-28(25)24-16-21(11-15-26(24)37-29)35-18-19-6-4-3-5-7-19/h3-9,11-13,15-16,22,25,28H,10,14,17-18H2,1-2H3,(H,31,32)/t22-,25+,28-/m0/s1.
What are the key properties of 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide?
2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide has a molecular weight of 600.53 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,10bR)-5,5-dimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromen-2-yl]-N-(4-bromophenyl)sulfonylacetamide is sourced from PubChem (CID 110166269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).