5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

C26H34ClN3O3S — CID 46767784

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C26H34ClN3O3S/c27-25-13-12-23(34(32,33)30-16-6-1-2-7-17-30)18-24(25)26(31)28-19-21-8-10-22(11-9-21)20-29-14-4-3-5-15-29/h8-13,18H,1-7,14-17,19-20H2,(H,28,31)
InChIKeyHBEOLXCSIMAEBR-UHFFFAOYSA-N
MW504.10 g/mol
LogP4.82
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 46767784) has the molecular formula C26H34ClN3O3S and a molecular weight of 504.10 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID46767784
Molecular FormulaC26H34ClN3O3S
Molecular Weight504.10 g/mol
Exact Mass503.20
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C26H34ClN3O3S/c27-25-13-12-23(34(32,33)30-16-6-1-2-7-17-30)18-24(25)26(31)28-19-21-8-10-22(11-9-21)20-29-14-4-3-5-15-29/h8-13,18H,1-7,14-17,19-20H2,(H,28,31)
InChIKeyHBEOLXCSIMAEBR-UHFFFAOYSA-N
XLogP4.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.10
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 41311671
2-chloro-N-[(4-methylsulfanylphenyl)methyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387438
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
2-chloro-5-morpholin-4-ylsulfonyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 39688336
3-piperidin-1-ylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 26446820
2-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 46767783
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzamide
CID 55732214
5-(azepan-1-ylsulfonyl)-2-chloro-N-propylbenzamide
CID 28590823
2-chloro-N-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92679670
2-chloro-N-[2-(4-fluorophenyl)ethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4002004
2-chloro-N-(3-hydroxypropyl)-5-piperidin-1-ylsulfonylbenzamide
CID 78795839
2-chloro-N-(2-phenylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26534993

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide (CID 46767784) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is O=C(NCc1ccc(CN2CCCCC2)cc1)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is HBEOLXCSIMAEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3S/c27-25-13-12-23(34(32,33)30-16-6-1-2-7-17-30)18-24(25)26(31)28-19-21-8-10-22(11-9-21)20-29-14-4-3-5-15-29/h8-13,18H,1-7,14-17,19-20H2,(H,28,31).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 504.10 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 46767784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).