3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

C22H30ClN3O3S2 — CID 142776657

IUPAC3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESCCCCNC1CCCN(S(=O)(=O)c2ccc(Cc3cc(C(N)=O)ccc3Cl)s2)CC1
InChIInChI=1S/C22H30ClN3O3S2/c1-2-3-11-25-18-5-4-12-26(13-10-18)31(28,29)21-9-7-19(30-21)15-17-14-16(22(24)27)6-8-20(17)23/h6-9,14,18,25H,2-5,10-13,15H2,1H3,(H2,24,27)
InChIKeyLONAONZMMRBHQE-UHFFFAOYSA-N
MW484.09 g/mol
LogP4.02
Rot. Bonds9

About 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide

3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (PubChem CID 142776657) has the molecular formula C22H30ClN3O3S2 and a molecular weight of 484.09 g/mol. Its IUPAC name is 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
PubChem CID142776657
Molecular FormulaC22H30ClN3O3S2
Molecular Weight484.09 g/mol
Exact Mass483.14
IUPAC Name3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
SMILESCCCCNC1CCCN(S(=O)(=O)c2ccc(Cc3cc(C(N)=O)ccc3Cl)s2)CC1
InChIInChI=1S/C22H30ClN3O3S2/c1-2-3-11-25-18-5-4-12-26(13-10-18)31(28,29)21-9-7-19(30-21)15-17-14-16(22(24)27)6-8-20(17)23/h6-9,14,18,25H,2-5,10-13,15H2,1H3,(H2,24,27)
InChIKeyLONAONZMMRBHQE-UHFFFAOYSA-N
XLogP4.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.09
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-[4-(4-carbamoylanilino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 142776617
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
acetonitrile;N-[[5-[4-(butylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide
CID 69025617
3-methoxy-N-[[5-[4-(pentylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10185063
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
N-butyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51155075
N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 68659027
3-methoxy-N-[[5-[4-(3-morpholin-4-ylpropylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]benzamide
CID 10143969
N-hexyl-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 51156188
1-butyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111038573

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The IUPAC name of 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide (CID 142776657) is 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is CCCCNC1CCCN(S(=O)(=O)c2ccc(Cc3cc(C(N)=O)ccc3Cl)s2)CC1.
What is the InChIKey of 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
The InChIKey is LONAONZMMRBHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3S2/c1-2-3-11-25-18-5-4-12-26(13-10-18)31(28,29)21-9-7-19(30-21)15-17-14-16(22(24)27)6-8-20(17)23/h6-9,14,18,25H,2-5,10-13,15H2,1H3,(H2,24,27).
What are the key properties of 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide?
3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide has a molecular weight of 484.09 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-(butylamino)azepan-1-yl]sulfonylthiophen-2-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 142776657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).