3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

C19H23ClN2O5S2 — CID 41311974

IUPAC3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)cc1OC
InChIInChI=1S/C19H23ClN2O5S2/c1-3-27-18-15(20)10-13(11-16(18)26-2)19(23)21-12-14-6-7-17(28-14)29(24,25)22-8-4-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,23)
InChIKeyYLKPKUNMKXAHHJ-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.52
Rot. Bonds8

About 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide

3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (PubChem CID 41311974) has the molecular formula C19H23ClN2O5S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
PubChem CID41311974
Molecular FormulaC19H23ClN2O5S2
Molecular Weight458.99 g/mol
Exact Mass458.07
IUPAC Name3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
SMILESCCOc1c(Cl)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)cc1OC
InChIInChI=1S/C19H23ClN2O5S2/c1-3-27-18-15(20)10-13(11-16(18)26-2)19(23)21-12-14-6-7-17(28-14)29(24,25)22-8-4-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,23)
InChIKeyYLKPKUNMKXAHHJ-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
CID 53112412
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
2-(3-chloro-4-methoxyphenyl)-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 53112407
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 46592392
2-(3,4-dichlorophenyl)-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 26061260
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
3-chloro-4-ethoxy-N-ethyl-5-methoxybenzamide
CID 4019804
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The IUPAC name of 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide (CID 41311974) is 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is CCOc1c(Cl)cc(C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)s2)cc1OC.
What is the InChIKey of 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
The InChIKey is YLKPKUNMKXAHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S2/c1-3-27-18-15(20)10-13(11-16(18)26-2)19(23)21-12-14-6-7-17(28-14)29(24,25)22-8-4-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide?
3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide has a molecular weight of 458.99 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide is sourced from PubChem (CID 41311974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).