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

C20H26N2O5S2 — CID 53112412

IUPACN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)c(OC)c1
InChIInChI=1S/C20H26N2O5S2/c1-26-15-7-9-17(18(13-15)27-2)20(23)21-14-16-8-10-19(28-16)29(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,23)
InChIKeyRTNMIAZPNSYNOB-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.26
Rot. Bonds7

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

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide (PubChem CID 53112412) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
PubChem CID53112412
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)c(OC)c1
InChIInChI=1S/C20H26N2O5S2/c1-26-15-7-9-17(18(13-15)27-2)20(23)21-14-16-8-10-19(28-16)29(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,23)
InChIKeyRTNMIAZPNSYNOB-UHFFFAOYSA-N
XLogP3.26
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-5-nitro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 46592392
5-(azepan-1-ylsulfonyl)-N-[(2,5-dimethoxyphenyl)methyl]thiophene-2-carboxamide
CID 53066338
3-chloro-4-ethoxy-5-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41311974
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55596173
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
CID 53112446
1-[(6-methoxynaphthalen-2-yl)methyl]-1-methyl-3-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]urea
CID 46594023
N-[(3,5-dimethoxyphenyl)methyl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 55595327
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10230346
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444

Frequently Asked Questions

What is the IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide (CID 53112412) is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCc2ccc(S(=O)(=O)N3CCCCCC3)s2)c(OC)c1.
What is the InChIKey of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide?
The InChIKey is RTNMIAZPNSYNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-26-15-7-9-17(18(13-15)27-2)20(23)21-14-16-8-10-19(28-16)29(24,25)22-11-5-3-4-6-12-22/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,23).
What are the key properties of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide?
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide has a molecular weight of 438.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 53112412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).