(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

C38H37N3O9S2 — CID 6670650

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O2)cc1
InChIInChI=1S/C38H37N3O9S2/c1-24-3-13-31-35(19-24)51-38(40-31)25-4-7-28(8-5-25)39-37(43)34-21-27(26-6-14-32-33(20-26)49-23-48-32)22-36(50-34)47-18-16-41(15-17-42)52(44,45)30-11-9-29(46-2)10-12-30/h3-14,19-21,27,36,42H,15-18,22-23H2,1-2H3,(H,39,43)/t27-,36+/m1/s1
InChIKeyMIQVICMGKYNTGC-YHZWMNSLSA-N
MW743.86 g/mol
LogP6.06
Rot. Bonds13

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670650) has the molecular formula C38H37N3O9S2 and a molecular weight of 743.86 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670650
Molecular FormulaC38H37N3O9S2
Molecular Weight743.86 g/mol
Exact Mass743.20
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O2)cc1
InChIInChI=1S/C38H37N3O9S2/c1-24-3-13-31-35(19-24)51-38(40-31)25-4-7-28(8-5-25)39-37(43)34-21-27(26-6-14-32-33(20-26)49-23-48-32)22-36(50-34)47-18-16-41(15-17-42)52(44,45)30-11-9-29(46-2)10-12-30/h3-14,19-21,27,36,42H,15-18,22-23H2,1-2H3,(H,39,43)/t27-,36+/m1/s1
InChIKeyMIQVICMGKYNTGC-YHZWMNSLSA-N
XLogP6.06
TPSA145.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.86
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670650) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)O2)cc1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MIQVICMGKYNTGC-YHZWMNSLSA-N. The full InChI is InChI=1S/C38H37N3O9S2/c1-24-3-13-31-35(19-24)51-38(40-31)25-4-7-28(8-5-25)39-37(43)34-21-27(26-6-14-32-33(20-26)49-23-48-32)22-36(50-34)47-18-16-41(15-17-42)52(44,45)30-11-9-29(46-2)10-12-30/h3-14,19-21,27,36,42H,15-18,22-23H2,1-2H3,(H,39,43)/t27-,36+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 743.86 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).