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

C19H31N3O4S — CID 135213471

IUPAC4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN(CC1CCCN1CC)C(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/C19H31N3O4S/c1-5-21-10-8-9-14(21)13-22(6-2)19(23)15-11-18(27(24,25)7-3)16(20)12-17(15)26-4/h11-12,14H,5-10,13,20H2,1-4H3
InChIKeyAPTOYBDXHFCDFM-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.02
Rot. Bonds8

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

4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 135213471) has the molecular formula C19H31N3O4S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID135213471
Molecular FormulaC19H31N3O4S
Molecular Weight397.54 g/mol
Exact Mass397.20
IUPAC Name4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCN(CC1CCCN1CC)C(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/C19H31N3O4S/c1-5-21-10-8-9-14(21)13-22(6-2)19(23)15-11-18(27(24,25)7-3)16(20)12-17(15)26-4/h11-12,14H,5-10,13,20H2,1-4H3
InChIKeyAPTOYBDXHFCDFM-UHFFFAOYSA-N
XLogP2.02
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydrochloride
CID 77108201
4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 158713360
1-(4-amino-5-ethylsulfonyl-2-methoxyphenyl)-3-(1-methylpyrrolidin-2-yl)propan-1-one
CID 158295173
4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;2-carbamimidoyl-1,1-dimethylguanidine
CID 176531935
4-(ethylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134543671
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-5-ethylsulfonyl-2-methoxy-4-nitrobenzamide
CID 92951004
4-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 165341550
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
4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134608038
N-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]-N'-[2-(dimethylamino)ethyl]-N'-[(1-ethylpyrrolidin-2-yl)methyl]oxamide
CID 166401642
3-bromo-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]thiophene-2-carboxamide
CID 119034216
4-amino-N-[[(2R)-1-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 166157651

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 135213471) is 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is CCN(CC1CCCN1CC)C(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.
What is the InChIKey of 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is APTOYBDXHFCDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4S/c1-5-21-10-8-9-14(21)13-22(6-2)19(23)15-11-18(27(24,25)7-3)16(20)12-17(15)26-4/h11-12,14H,5-10,13,20H2,1-4H3.
What are the key properties of 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 397.54 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 135213471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).