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

C19H21N3O3S2 — CID 53112426

IUPACN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1
InChIInChI=1S/C19H21N3O3S2/c20-13-15-5-7-16(8-6-15)19(23)21-14-17-9-10-18(26-17)27(24,25)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12,14H2,(H,21,23)
InChIKeyILLOAWOTSKEANC-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.11
Rot. Bonds5

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

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide (PubChem CID 53112426) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
PubChem CID53112426
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1
InChIInChI=1S/C19H21N3O3S2/c20-13-15-5-7-16(8-6-15)19(23)21-14-17-9-10-18(26-17)27(24,25)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12,14H2,(H,21,23)
InChIKeyILLOAWOTSKEANC-UHFFFAOYSA-N
XLogP3.11
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202
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
3-chloro-4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112330
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41297055
2-(3-cyanophenoxy)-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 47047952
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
5-ethyl-4-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]thiophene-2-carboxamide
CID 46593431

Frequently Asked Questions

What is the IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide?
The IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide (CID 53112426) is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)cc1.
What is the InChIKey of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide?
The InChIKey is ILLOAWOTSKEANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c20-13-15-5-7-16(8-6-15)19(23)21-14-17-9-10-18(26-17)27(24,25)22-11-3-1-2-4-12-22/h5-10H,1-4,11-12,14H2,(H,21,23).
What are the key properties of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide?
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide has a molecular weight of 403.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 53112426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).