N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide

C18H21FN2O3S2 — CID 53112444

IUPACN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S2/c19-15-7-5-14(6-8-15)18(22)20-13-16-9-10-17(25-16)26(23,24)21-11-3-1-2-4-12-21/h5-10H,1-4,11-13H2,(H,20,22)
InChIKeyPUTWSMITPLSOKO-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.38
Rot. Bonds5

About N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide (PubChem CID 53112444) has the molecular formula C18H21FN2O3S2 and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
PubChem CID53112444
Molecular FormulaC18H21FN2O3S2
Molecular Weight396.51 g/mol
Exact Mass396.10
IUPAC NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O3S2/c19-15-7-5-14(6-8-15)18(22)20-13-16-9-10-17(25-16)26(23,24)21-11-3-1-2-4-12-21/h5-10H,1-4,11-13H2,(H,20,22)
InChIKeyPUTWSMITPLSOKO-UHFFFAOYSA-N
XLogP3.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 17481811
5-[[(4-fluorobenzoyl)amino]methyl]thiophene-2-sulfonyl chloride
CID 43363004
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41297055
3,4-difluoro-N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311320
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953

Frequently Asked Questions

What is the IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide (CID 53112444) is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)s1)c1ccc(F)cc1.
What is the InChIKey of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide?
The InChIKey is PUTWSMITPLSOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S2/c19-15-7-5-14(6-8-15)18(22)20-13-16-9-10-17(25-16)26(23,24)21-11-3-1-2-4-12-21/h5-10H,1-4,11-13H2,(H,20,22).
What are the key properties of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide?
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide has a molecular weight of 396.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 53112444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).