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

C34H54N6O8S2 — CID 158713360

IUPAC4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCC1CCCN1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.CCC1CCCN1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/2C17H27N3O4S/c2*1-4-12-7-6-8-20(12)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h2*9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKeyIIZSKCCTXHITGB-UHFFFAOYSA-N
MW738.97 g/mol
LogP3.27
Rot. Bonds14

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

4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (PubChem CID 158713360) has the molecular formula C34H54N6O8S2 and a molecular weight of 738.97 g/mol. Its IUPAC name is 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
PubChem CID158713360
Molecular FormulaC34H54N6O8S2
Molecular Weight738.97 g/mol
Exact Mass738.34
IUPAC Name4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
SMILESCCC1CCCN1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.CCC1CCCN1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChIInChI=1S/2C17H27N3O4S/c2*1-4-12-7-6-8-20(12)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h2*9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
InChIKeyIIZSKCCTXHITGB-UHFFFAOYSA-N
XLogP3.27
TPSA203.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[[(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-amino-N-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 135213471
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-ethyl-1-hydroxypyrrolidin-1-ium-2-yl]methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 166157651
4-(benzylamino)-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide
CID 134608038
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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The IUPAC name of 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide (CID 158713360) is 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The canonical SMILES for 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is CCC1CCCN1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.CCC1CCCN1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC.
What is the InChIKey of 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
The InChIKey is IIZSKCCTXHITGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H27N3O4S/c2*1-4-12-7-6-8-20(12)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h2*9-10,12H,4-8,11,18H2,1-3H3,(H,19,21).
What are the key properties of 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide?
4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide has a molecular weight of 738.97 g/mol, XLogP of 3.27, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-ethylpyrrolidin-1-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide is sourced from PubChem (CID 158713360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).