2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide

C22H29N3O5S — CID 1072969

IUPAC2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1OC
InChIInChI=1S/C22H29N3O5S/c1-29-20-11-10-19(13-21(20)30-2)31(27,28)25(18-8-4-3-5-9-18)16-22(26)24-15-17-7-6-12-23-14-17/h6-7,10-14,18H,3-5,8-9,15-16H2,1-2H3,(H,24,26)
InChIKeyDJZVCKVFIASWDY-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.74
Rot. Bonds9

About 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide

2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 1072969) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID1072969
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1OC
InChIInChI=1S/C22H29N3O5S/c1-29-20-11-10-19(13-21(20)30-2)31(27,28)25(18-8-4-3-5-9-18)16-22(26)24-15-17-7-6-12-23-14-17/h6-7,10-14,18H,3-5,8-9,15-16H2,1-2H3,(H,24,26)
InChIKeyDJZVCKVFIASWDY-UHFFFAOYSA-N
XLogP2.74
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide (CID 1072969) is 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C2CCCCC2)cc1OC.
What is the InChIKey of 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is DJZVCKVFIASWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-20-11-10-19(13-21(20)30-2)31(27,28)25(18-8-4-3-5-9-18)16-22(26)24-15-17-7-6-12-23-14-17/h6-7,10-14,18H,3-5,8-9,15-16H2,1-2H3,(H,24,26).
What are the key properties of 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide?
2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 447.56 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 1072969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).