N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide

C18H29N3O4S — CID 134542980

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC
InChIInChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20-18(22)14-10-17(26(23,24)6-2)15(19-3)11-16(14)25-4/h10-11,13,19H,5-9,12H2,1-4H3,(H,20,22)
InChIKeyNXKXZXNNWRYXRE-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.74
Rot. Bonds8

About N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide (PubChem CID 134542980) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
PubChem CID134542980
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide
SMILESCCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC
InChIInChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20-18(22)14-10-17(26(23,24)6-2)15(19-3)11-16(14)25-4/h10-11,13,19H,5-9,12H2,1-4H3,(H,20,22)
InChIKeyNXKXZXNNWRYXRE-UHFFFAOYSA-N
XLogP1.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide (CID 134542980) is N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide is CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(NC)cc1OC.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
The InChIKey is NXKXZXNNWRYXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20-18(22)14-10-17(26(23,24)6-2)15(19-3)11-16(14)25-4/h10-11,13,19H,5-9,12H2,1-4H3,(H,20,22).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide has a molecular weight of 383.51 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide is sourced from PubChem (CID 134542980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).