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

C24H33N3O4S — CID 134608038

IUPAC4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NCc2ccccc2)cc1OC
InChIInChI=1S/C24H33N3O4S/c1-4-27-13-9-12-19(27)17-26-24(28)20-14-23(32(29,30)5-2)21(15-22(20)31-3)25-16-18-10-7-6-8-11-18/h6-8,10-11,14-15,19,25H,4-5,9,12-13,16-17H2,1-3H3,(H,26,28)
InChIKeyWLNKKVZUAWBOMJ-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.32
Rot. Bonds10

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

4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 134608038) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID134608038
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NCc2ccccc2)cc1OC
InChIInChI=1S/C24H33N3O4S/c1-4-27-13-9-12-19(27)17-26-24(28)20-14-23(32(29,30)5-2)21(15-22(20)31-3)25-16-18-10-7-6-8-11-18/h6-8,10-11,14-15,19,25H,4-5,9,12-13,16-17H2,1-3H3,(H,26,28)
InChIKeyWLNKKVZUAWBOMJ-UHFFFAOYSA-N
XLogP3.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.32
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-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
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-ethylsulfonyl-2-methoxybenzamide;hydron;chloride
CID 45108246
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2,4-dimethoxybenzamide
CID 12848761
N-[(1-benzylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2-methoxy-4-methylbenzamide
CID 12849710
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
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 42589509

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 134608038) is 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NCc2ccccc2)cc1OC.
What is the InChIKey of 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is WLNKKVZUAWBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-27-13-9-12-19(27)17-26-24(28)20-14-23(32(29,30)5-2)21(15-22(20)31-3)25-16-18-10-7-6-8-11-18/h6-8,10-11,14-15,19,25H,4-5,9,12-13,16-17H2,1-3H3,(H,26,28).
What are the key properties of 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 459.61 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 134608038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).