N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide

C20H26N4O3S — CID 167759916

IUPACN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide
SMILESNS(=O)(=O)Cc1cccc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c1
InChIInChI=1S/C20H26N4O3S/c21-28(26,27)15-17-6-5-7-18(12-17)20(25)23-14-16-8-9-22-19(13-16)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14-15H2,(H,23,25)(H2,21,26,27)
InChIKeyALJWVWNUCFXKCY-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.18
Rot. Bonds6

About N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide

N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide (PubChem CID 167759916) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide.

Molecular Properties

Compound NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide
PubChem CID167759916
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC NameN-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide
SMILESNS(=O)(=O)Cc1cccc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c1
InChIInChI=1S/C20H26N4O3S/c21-28(26,27)15-17-6-5-7-18(12-17)20(25)23-14-16-8-9-22-19(13-16)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14-15H2,(H,23,25)(H2,21,26,27)
InChIKeyALJWVWNUCFXKCY-UHFFFAOYSA-N
XLogP2.18
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methylsulfonyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 36753456
3-(methylsulfamoyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 37312302
4-(methylsulfonylmethyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 36753625
4-phenyl-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 55522332
2-amino-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119946399
3-amino-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]benzamide;dihydrochloride
CID 119846311
2-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 119946403
3-amino-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]propanamide
CID 119841583
3-[phenyl(prop-2-enyl)sulfamoyl]-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzamide
CID 17482321
4-bromo-N-[2-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoylamino]ethyl]benzamide
CID 60544339
4-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)methylcarbamoyl]phenoxy]benzamide
CID 56545956
2-amino-2-phenyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]acetamide
CID 119841340

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide?
The IUPAC name of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide (CID 167759916) is N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide.
What is the SMILES notation for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide?
The canonical SMILES for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide is NS(=O)(=O)Cc1cccc(C(=O)NCc2ccnc(N3CCCCCC3)c2)c1.
What is the InChIKey of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide?
The InChIKey is ALJWVWNUCFXKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c21-28(26,27)15-17-6-5-7-18(12-17)20(25)23-14-16-8-9-22-19(13-16)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14-15H2,(H,23,25)(H2,21,26,27).
What are the key properties of N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide?
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide has a molecular weight of 402.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(sulfamoylmethyl)benzamide is sourced from PubChem (CID 167759916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).