2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide

C25H30N2O7S — CID 54646596

IUPAC2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1
InChIInChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21-,23-,25+/m0/s1
InChIKeyUYFCGOQSYKFWAJ-KRAAZVCLSA-N
MW502.59 g/mol
LogP2.41
Rot. Bonds9

About 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide

2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide (PubChem CID 54646596) has the molecular formula C25H30N2O7S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
PubChem CID54646596
Molecular FormulaC25H30N2O7S
Molecular Weight502.59 g/mol
Exact Mass502.18
IUPAC Name2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1
InChIInChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21-,23-,25+/m0/s1
InChIKeyUYFCGOQSYKFWAJ-KRAAZVCLSA-N
XLogP2.41
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54648175
methyl 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]acetate
CID 54648042
2-[(1S,3S,4aS,9aR)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647995
2-[(1S,3R,4aR,9aS)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54648001
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647103
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647104
2-[(1S,3S,4aR,9aS)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N,N-dimethylacetamide
CID 54646102
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647990
2-[(1R,3S,4aR,9aS)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647988
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(methanesulfonamido)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647987
2-[(1S,3S,4aR,9aS)-6-(benzenesulfonamido)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54646607
2-[(1S,3S,4aR,9aS)-6-[[2-(dimethylamino)acetyl]amino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide
CID 54647558

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?
The IUPAC name of 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide (CID 54646596) is 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide.
What is the SMILES notation for 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?
The canonical SMILES for 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)NCC4CC4)O[C@@H](CO)[C@@H]2O3)cc1.
What is the InChIKey of 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?
The InChIKey is UYFCGOQSYKFWAJ-KRAAZVCLSA-N. The full InChI is InChI=1S/C25H30N2O7S/c1-32-17-5-7-19(8-6-17)35(30,31)27-16-4-9-22-20(10-16)21-11-18(33-23(14-28)25(21)34-22)12-24(29)26-13-15-2-3-15/h4-10,15,18,21,23,25,27-28H,2-3,11-14H2,1H3,(H,26,29)/t18-,21-,23-,25+/m0/s1.
What are the key properties of 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide?
2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide has a molecular weight of 502.59 g/mol, XLogP of 2.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(cyclopropylmethyl)acetamide is sourced from PubChem (CID 54646596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).