(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide

C27H37N3O8S — CID 98100739

IUPAC(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc([C@@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC[C@H]2CCCO2)cc(OC)c1OC
InChIInChI=1S/C27H37N3O8S/c1-34-23-14-18(15-24(35-2)26(23)36-3)25(27(31)28-16-20-6-4-12-37-20)30-19-8-10-22(11-9-19)39(32,33)29-17-21-7-5-13-38-21/h8-11,14-15,20-21,25,29-30H,4-7,12-13,16-17H2,1-3H3,(H,28,31)/t20-,21+,25-/m1/s1
InChIKeyLAZTWJYUGPHMKS-TYBLODHISA-N
MW563.67 g/mol
LogP2.62
Rot. Bonds13

About (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide

(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 98100739) has the molecular formula C27H37N3O8S and a molecular weight of 563.67 g/mol. Its IUPAC name is (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID98100739
Molecular FormulaC27H37N3O8S
Molecular Weight563.67 g/mol
Exact Mass563.23
IUPAC Name(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc([C@@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC[C@H]2CCCO2)cc(OC)c1OC
InChIInChI=1S/C27H37N3O8S/c1-34-23-14-18(15-24(35-2)26(23)36-3)25(27(31)28-16-20-6-4-12-37-20)30-19-8-10-22(11-9-19)39(32,33)29-17-21-7-5-13-38-21/h8-11,14-15,20-21,25,29-30H,4-7,12-13,16-17H2,1-3H3,(H,28,31)/t20-,21+,25-/m1/s1
InChIKeyLAZTWJYUGPHMKS-TYBLODHISA-N
XLogP2.62
TPSA133.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.67
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-[2-methoxy-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 42066685
4-methoxy-N-(oxolan-2-ylmethyl)-3-propan-2-ylbenzenesulfonamide
CID 6471718
4-iodo-3-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 34886718
4-iodo-3-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19132665
3-iodo-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1248695
(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 57299372
4,5-dimethoxy-2-nitro-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 41300869
3,4,5-triethoxy-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3930366
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
(2R)-2-[(4-methoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7453365
N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]-2,2-diphenylacetamide
CID 17147844

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 98100739) is (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc([C@@H](Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)C(=O)NC[C@H]2CCCO2)cc(OC)c1OC.
What is the InChIKey of (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is LAZTWJYUGPHMKS-TYBLODHISA-N. The full InChI is InChI=1S/C27H37N3O8S/c1-34-23-14-18(15-24(35-2)26(23)36-3)25(27(31)28-16-20-6-4-12-37-20)30-19-8-10-22(11-9-19)39(32,33)29-17-21-7-5-13-38-21/h8-11,14-15,20-21,25,29-30H,4-7,12-13,16-17H2,1-3H3,(H,28,31)/t20-,21+,25-/m1/s1.
What are the key properties of (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide?
(2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 563.67 g/mol, XLogP of 2.62, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[(2R)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 98100739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).