N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

C21H27N3O6S — CID 26202057

IUPACN-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
SMILESCCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)cn1C)O[C@@H](C)C2
InChIInChI=1S/C21H27N3O6S/c1-4-29-20-10-15-9-14(2)30-19(15)12-17(20)22-21(25)18-11-16(13-23(18)3)31(26,27)24-5-7-28-8-6-24/h10-14H,4-9H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeySXGQLPTYIKBYLZ-AWEZNQCLSA-N
MW449.53 g/mol
LogP2.02
Rot. Bonds6

About N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide

N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide (PubChem CID 26202057) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
PubChem CID26202057
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
SMILESCCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)cn1C)O[C@@H](C)C2
InChIInChI=1S/C21H27N3O6S/c1-4-29-20-10-15-9-14(2)30-19(15)12-17(20)22-21(25)18-11-16(13-23(18)3)31(26,27)24-5-7-28-8-6-24/h10-14H,4-9H2,1-3H3,(H,22,25)/t14-/m0/s1
InChIKeySXGQLPTYIKBYLZ-AWEZNQCLSA-N
XLogP2.02
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-ethylsulfonylpiperidine-4-carboxamide
CID 24529762
2,4-dichloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-5-fluorobenzamide
CID 24529754
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 24557397
4-amino-2-chloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide
CID 119697401
4-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide
CID 119697390
4,5-dichloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1H-pyrrole-2-carboxamide
CID 167829951
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-5-methylpyrazine-2-carboxamide
CID 27901219
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]pyridine-2-carboxamide
CID 40855512
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 55395246
3-amino-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide;hydrochloride
CID 119697413
4-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)carbamoyl]thiophene-2-carboxylic acid
CID 166295819
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methoxybenzamide
CID 17417438

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide (CID 26202057) is N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide is CCOc1cc2c(cc1NC(=O)c1cc(S(=O)(=O)N3CCOCC3)cn1C)O[C@@H](C)C2.
What is the InChIKey of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is SXGQLPTYIKBYLZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-4-29-20-10-15-9-14(2)30-19(15)12-17(20)22-21(25)18-11-16(13-23(18)3)31(26,27)24-5-7-28-8-6-24/h10-14H,4-9H2,1-3H3,(H,22,25)/t14-/m0/s1.
What are the key properties of N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide?
N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 26202057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).