N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide

C28H29N3O5S — CID 10098156

IUPACN-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
SMILESCCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIInChI=1S/C28H29N3O5S/c1-4-35-26-17-21(11-13-25(26)36-19(2)3)27(28(32)31-37(33,34)24-8-6-5-7-9-24)30-23-12-10-22-18-29-15-14-20(22)16-23/h5-19,27,30H,4H2,1-3H3,(H,31,32)
InChIKeySYQCWEBXGKFEOO-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.08
Rot. Bonds10

About N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide

N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide (PubChem CID 10098156) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
PubChem CID10098156
Molecular FormulaC28H29N3O5S
Molecular Weight519.62 g/mol
Exact Mass519.18
IUPAC NameN-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
SMILESCCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C
InChIInChI=1S/C28H29N3O5S/c1-4-35-26-17-21(11-13-25(26)36-19(2)3)27(28(32)31-37(33,34)24-8-6-5-7-9-24)30-23-12-10-22-18-29-15-14-20(22)16-23/h5-19,27,30H,4H2,1-3H3,(H,31,32)
InChIKeySYQCWEBXGKFEOO-UHFFFAOYSA-N
XLogP5.08
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
The IUPAC name of N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide (CID 10098156) is N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide is CCOc1cc(C(Nc2ccc3cnccc3c2)C(=O)NS(=O)(=O)c2ccccc2)ccc1OC(C)C.
What is the InChIKey of N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
The InChIKey is SYQCWEBXGKFEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-4-35-26-17-21(11-13-25(26)36-19(2)3)27(28(32)31-37(33,34)24-8-6-5-7-9-24)30-23-12-10-22-18-29-15-14-20(22)16-23/h5-19,27,30H,4H2,1-3H3,(H,31,32).
What are the key properties of N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide?
N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide has a molecular weight of 519.62 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide is sourced from PubChem (CID 10098156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).