4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

C19H29N3O5S — CID 165341550

IUPAC4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC(C)=O)cc1OC
InChIInChI=1S/C19H29N3O5S/c1-5-22-9-7-8-14(22)12-20-19(24)15-10-18(28(25,26)6-2)16(21-13(3)23)11-17(15)27-4/h10-11,14H,5-9,12H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyTZHSSRWFKSJDMQ-UHFFFAOYSA-N
MW411.52 g/mol
LogP1.66
Rot. Bonds8

About 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide

4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 165341550) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID165341550
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC(C)=O)cc1OC
InChIInChI=1S/C19H29N3O5S/c1-5-22-9-7-8-14(22)12-20-19(24)15-10-18(28(25,26)6-2)16(21-13(3)23)11-17(15)27-4/h10-11,14H,5-9,12H2,1-4H3,(H,20,24)(H,21,23)
InChIKeyTZHSSRWFKSJDMQ-UHFFFAOYSA-N
XLogP1.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134608038
4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
CID 77108201
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2,4-dimethoxybenzamide
CID 12848761
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydron;chloride
CID 45108246
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 92973518
4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 158713360
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
CID 176531935
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
4-amino-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;4-amino-5-ethylsulfonyl-2-methoxybenzoic acid;(2S)-1,2-diethylpyrrolidine;ethyl acetate;4-methylmorpholine
CID 164980725

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 165341550) is 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC(C)=O)cc1OC.
What is the InChIKey of 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is TZHSSRWFKSJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-5-22-9-7-8-14(22)12-20-19(24)15-10-18(28(25,26)6-2)16(21-13(3)23)11-17(15)27-4/h10-11,14H,5-9,12H2,1-4H3,(H,20,24)(H,21,23).
What are the key properties of 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 411.52 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 165341550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).