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

C19H31N3O4S — CID 134543671

IUPAC4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCNc1cc(OC)c(C(=O)NCC2CCCN2CC)cc1S(=O)(=O)CC
InChIInChI=1S/C19H31N3O4S/c1-5-20-16-12-17(26-4)15(11-18(16)27(24,25)7-3)19(23)21-13-14-9-8-10-22(14)6-2/h11-12,14,20H,5-10,13H2,1-4H3,(H,21,23)
InChIKeyXJHIORLAFZIXLS-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.13
Rot. Bonds9

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

4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 134543671) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID134543671
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCNc1cc(OC)c(C(=O)NCC2CCCN2CC)cc1S(=O)(=O)CC
InChIInChI=1S/C19H31N3O4S/c1-5-20-16-12-17(26-4)15(11-18(16)27(24,25)7-3)19(23)21-13-14-9-8-10-22(14)6-2/h11-12,14,20H,5-10,13H2,1-4H3,(H,21,23)
InChIKeyXJHIORLAFZIXLS-UHFFFAOYSA-N
XLogP2.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
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-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
CID 176531935
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 92973518
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 158713360
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 134543671) is 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is CCNc1cc(OC)c(C(=O)NCC2CCCN2CC)cc1S(=O)(=O)CC.
What is the InChIKey of 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is XJHIORLAFZIXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-5-20-16-12-17(26-4)15(11-18(16)27(24,25)7-3)19(23)21-13-14-9-8-10-22(14)6-2/h11-12,14,20H,5-10,13H2,1-4H3,(H,21,23).
What are the key properties of 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 397.54 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 134543671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).