3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide

C32H35N3O7S — CID 23288590

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCc2cccnc2)cc1OCCO
InChIInChI=1S/C32H35N3O7S/c1-32(2,3)24-11-13-25(14-12-24)43(38,39)35-26-18-23(31(37)34-21-22-8-7-15-33-20-22)19-29(41-17-16-36)30(26)42-28-10-6-5-9-27(28)40-4/h5-15,18-20,35-36H,16-17,21H2,1-4H3,(H,34,37)
InChIKeyKSYWUMQDPMVPLF-UHFFFAOYSA-N
MW605.71 g/mol
LogP5.28
Rot. Bonds12

About 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide

3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 23288590) has the molecular formula C32H35N3O7S and a molecular weight of 605.71 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID23288590
Molecular FormulaC32H35N3O7S
Molecular Weight605.71 g/mol
Exact Mass605.22
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCc2cccnc2)cc1OCCO
InChIInChI=1S/C32H35N3O7S/c1-32(2,3)24-11-13-25(14-12-24)43(38,39)35-26-18-23(31(37)34-21-22-8-7-15-33-20-22)19-29(41-17-16-36)30(26)42-28-10-6-5-9-27(28)40-4/h5-15,18-20,35-36H,16-17,21H2,1-4H3,(H,34,37)
InChIKeyKSYWUMQDPMVPLF-UHFFFAOYSA-N
XLogP5.28
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide (CID 23288590) is 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(C(=O)NCc2cccnc2)cc1OCCO.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is KSYWUMQDPMVPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O7S/c1-32(2,3)24-11-13-25(14-12-24)43(38,39)35-26-18-23(31(37)34-21-22-8-7-15-33-20-22)19-29(41-17-16-36)30(26)42-28-10-6-5-9-27(28)40-4/h5-15,18-20,35-36H,16-17,21H2,1-4H3,(H,34,37).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide?
3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 605.71 g/mol, XLogP of 5.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-5-(2-hydroxyethoxy)-4-(2-methoxyphenoxy)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 23288590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).