3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

C24H35N3O4S2 — CID 10185063

IUPAC3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1
InChIInChI=1S/C24H35N3O4S2/c1-3-4-5-14-25-20-9-7-15-27(16-13-20)33(29,30)23-12-11-22(32-23)18-26-24(28)19-8-6-10-21(17-19)31-2/h6,8,10-12,17,20,25H,3-5,7,9,13-16,18H2,1-2H3,(H,26,28)
InChIKeyYWQNBWKSGSHTSA-UHFFFAOYSA-N
MW493.70 g/mol
LogP4.01
Rot. Bonds11

About 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide

3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (PubChem CID 10185063) has the molecular formula C24H35N3O4S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
PubChem CID10185063
Molecular FormulaC24H35N3O4S2
Molecular Weight493.70 g/mol
Exact Mass493.21
IUPAC Name3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
SMILESCCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1
InChIInChI=1S/C24H35N3O4S2/c1-3-4-5-14-25-20-9-7-15-27(16-13-20)33(29,30)23-12-11-22(32-23)18-26-24(28)19-8-6-10-21(17-19)31-2/h6,8,10-12,17,20,25H,3-5,7,9,13-16,18H2,1-2H3,(H,26,28)
InChIKeyYWQNBWKSGSHTSA-UHFFFAOYSA-N
XLogP4.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161356718
3-methoxy-N-[[5-[4-(3-morpholin-4-ylpropylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10143969
N-[[5-[4-(cyclohexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 142788761
N-[[5-[4-(2-ethylhexylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide;3-methoxy-N-[[5-[4-(2-piperidin-1-ylethylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 162089407
N-[[5-[4-(3,3-diethoxypropylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10143590
N-[[5-[4-[[(1R)-1-cyclohexylethyl]amino]azepan-1-yl]sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 10230346
3-methoxy-N-[[5-[4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10166382
N-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 159352689
4-chloro-N-[[5-[4-(octylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide;4-chloro-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 161299912
4-chloro-N-[[5-[4-(heptylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10301851
3-methoxy-N-[[5-[4-(pyridin-2-ylmethylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10207219
N-[[5-(4-anilinopiperidin-1-yl)sulfonylthiophen-2-yl]methyl]-3-methoxybenzamide
CID 57443892

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The IUPAC name of 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide (CID 10185063) is 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The canonical SMILES for 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is CCCCCNC1CCCN(S(=O)(=O)c2ccc(CNC(=O)c3cccc(OC)c3)s2)CC1.
What is the InChIKey of 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
The InChIKey is YWQNBWKSGSHTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4S2/c1-3-4-5-14-25-20-9-7-15-27(16-13-20)33(29,30)23-12-11-22(32-23)18-26-24(28)19-8-6-10-21(17-19)31-2/h6,8,10-12,17,20,25H,3-5,7,9,13-16,18H2,1-2H3,(H,26,28).
What are the key properties of 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide?
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide has a molecular weight of 493.70 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 10185063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).