1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide

C21H24N4O5S — CID 55635234

IUPAC1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)oc2ccccc12
InChIInChI=1S/C21H24N4O5S/c1-14-16-8-4-5-9-18(16)30-19(14)21(27)23-22-20(26)17-12-15(13-24(17)2)31(28,29)25-10-6-3-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLOZZXFHHUIMDMT-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.33
Rot. Bonds4

About 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide

1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide (PubChem CID 55635234) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide.

Molecular Properties

Compound Name1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
PubChem CID55635234
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
SMILESCc1c(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)oc2ccccc12
InChIInChI=1S/C21H24N4O5S/c1-14-16-8-4-5-9-18(16)30-19(14)21(27)23-22-20(26)17-12-15(13-24(17)2)31(28,29)25-10-6-3-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyLOZZXFHHUIMDMT-UHFFFAOYSA-N
XLogP2.33
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 2373627
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 16546118
1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
CID 55631351
N-[(2-chlorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087222
(4-methylpiperazin-1-yl)-(3-methyl-5-pyrrolidin-1-ylsulfonyl-1-benzofuran-2-yl)methanone
CID 5091000
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
1-methyl-4-pyrrolidin-1-ylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrole-2-carboxamide
CID 55737275
N-tert-butyl-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 20969680

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
The IUPAC name of 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide (CID 55635234) is 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide.
What is the SMILES notation for 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
The canonical SMILES for 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide is Cc1c(C(=O)NNC(=O)c2cc(S(=O)(=O)N3CCCCC3)cn2C)oc2ccccc12.
What is the InChIKey of 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
The InChIKey is LOZZXFHHUIMDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-14-16-8-4-5-9-18(16)30-19(14)21(27)23-22-20(26)17-12-15(13-24(17)2)31(28,29)25-10-6-3-7-11-25/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide?
1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide has a molecular weight of 444.51 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N'-(3-methyl-1-benzofuran-2-carbonyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide is sourced from PubChem (CID 55635234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).