3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide

C22H25N3O5S — CID 53105219

IUPAC3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCOCC3)oc2c(S(=O)(=O)NCc2cccnc2)c1C
InChIInChI=1S/C22H25N3O5S/c1-14-11-18-16(3)19(22(26)25-7-9-29-10-8-25)30-20(18)21(15(14)2)31(27,28)24-13-17-5-4-6-23-12-17/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyVJYIDAOXXYDTLC-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.70
Rot. Bonds5

About 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide

3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide (PubChem CID 53105219) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide.

Molecular Properties

Compound Name3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide
PubChem CID53105219
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide
SMILESCc1cc2c(C)c(C(=O)N3CCOCC3)oc2c(S(=O)(=O)NCc2cccnc2)c1C
InChIInChI=1S/C22H25N3O5S/c1-14-11-18-16(3)19(22(26)25-7-9-29-10-8-25)30-20(18)21(15(14)2)31(27,28)24-13-17-5-4-6-23-12-17/h4-6,11-12,24H,7-10,13H2,1-3H3
InChIKeyVJYIDAOXXYDTLC-UHFFFAOYSA-N
XLogP2.70
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(azepane-1-carbonyl)-N-benzyl-3,5,6-trimethyl-1-benzofuran-7-sulfonamide
CID 53105392
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084840
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(2,4,6-trimethylphenyl)-1-benzofuran-7-sulfonamide
CID 53105268
2-(azepane-1-carbonyl)-3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1-benzofuran-7-sulfonamide
CID 95084846
3,5,6-trimethyl-N-[[(2S)-oxolan-2-yl]methyl]-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 95084830
2-[8-methyl-7-(morpholine-4-carbonyl)-4,5-dihydrofuro[2,3-g]indazol-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 22552144
morpholin-4-yl-[3,5,6-trimethyl-7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-benzofuran-2-yl]methanone
CID 95084842
N-(3-bromophenyl)-3,5,6-trimethyl-2-(pyrrolidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105105
3-morpholin-4-yl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108943446
morpholin-4-yl-[5-(pyridin-3-ylmethylamino)-3-pyridinyl]methanone
CID 109228393
N-(3-acetylphenyl)-3,5,6-trimethyl-2-(piperidine-1-carbonyl)-1-benzofuran-7-sulfonamide
CID 53105169
N-benzyl-4-methyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 4808018

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide?
The IUPAC name of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide (CID 53105219) is 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide.
What is the SMILES notation for 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide?
The canonical SMILES for 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide is Cc1cc2c(C)c(C(=O)N3CCOCC3)oc2c(S(=O)(=O)NCc2cccnc2)c1C.
What is the InChIKey of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide?
The InChIKey is VJYIDAOXXYDTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-11-18-16(3)19(22(26)25-7-9-29-10-8-25)30-20(18)21(15(14)2)31(27,28)24-13-17-5-4-6-23-12-17/h4-6,11-12,24H,7-10,13H2,1-3H3.
What are the key properties of 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide?
3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyl-2-(morpholine-4-carbonyl)-N-(pyridin-3-ylmethyl)-1-benzofuran-7-sulfonamide is sourced from PubChem (CID 53105219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).