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

C22H21FN2O3S2 — CID 53101529

IUPACN-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)c1
InChIInChI=1S/C22H21FN2O3S2/c23-19-8-6-16(7-9-19)15-24-22(26)18-5-3-4-17(14-18)20-10-11-21(29-20)30(27,28)25-12-1-2-13-25/h3-11,14H,1-2,12-13,15H2,(H,24,26)
InChIKeyFILBOTHAZSOOLW-UHFFFAOYSA-N
MW444.55 g/mol
LogP4.27
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide (PubChem CID 53101529) has the molecular formula C22H21FN2O3S2 and a molecular weight of 444.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
PubChem CID53101529
Molecular FormulaC22H21FN2O3S2
Molecular Weight444.55 g/mol
Exact Mass444.10
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)c1
InChIInChI=1S/C22H21FN2O3S2/c23-19-8-6-16(7-9-19)15-24-22(26)18-5-3-4-17(14-18)20-10-11-21(29-20)30(27,28)25-12-1-2-13-25/h3-11,14H,1-2,12-13,15H2,(H,24,26)
InChIKeyFILBOTHAZSOOLW-UHFFFAOYSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-methylphenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101533
N-(4-fluorophenyl)-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101514
N-[(4-methylphenyl)methyl]-3-(5-morpholin-4-ylsulfonylthiophen-2-yl)benzamide
CID 53101598
N-[(4-chlorophenyl)methyl]-4-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101368
N-phenyl-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101507
3-fluoro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 17248733
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-(2-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide
CID 53101498
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-benzyl-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385970
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide (CID 53101529) is N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide is O=C(NCc1ccc(F)cc1)c1cccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
The InChIKey is FILBOTHAZSOOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S2/c23-19-8-6-16(7-9-19)15-24-22(26)18-5-3-4-17(14-18)20-10-11-21(29-20)30(27,28)25-12-1-2-13-25/h3-11,14H,1-2,12-13,15H2,(H,24,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide?
N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide has a molecular weight of 444.55 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)benzamide is sourced from PubChem (CID 53101529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).