3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide

C18H29N3O3S — CID 120651231

IUPAC3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
SMILESCCN[C@H](C)CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H29N3O3S/c1-3-19-15(2)14-20-18(22)16-9-8-10-17(13-16)25(23,24)21-11-6-4-5-7-12-21/h8-10,13,15,19H,3-7,11-12,14H2,1-2H3,(H,20,22)/t15-/m1/s1
InChIKeyDHUKKOXBIGLRRZ-OAHLLOKOSA-N
MW367.52 g/mol
LogP1.98
Rot. Bonds7

About 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide (PubChem CID 120651231) has the molecular formula C18H29N3O3S and a molecular weight of 367.52 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
PubChem CID120651231
Molecular FormulaC18H29N3O3S
Molecular Weight367.52 g/mol
Exact Mass367.19
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
SMILESCCN[C@H](C)CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H29N3O3S/c1-3-19-15(2)14-20-18(22)16-9-8-10-17(13-16)25(23,24)21-11-6-4-5-7-12-21/h8-10,13,15,19H,3-7,11-12,14H2,1-2H3,(H,20,22)/t15-/m1/s1
InChIKeyDHUKKOXBIGLRRZ-OAHLLOKOSA-N
XLogP1.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
N-[(2R)-2-(ethylamino)propyl]-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 120653983
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-(3-amino-2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119996017
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
N-[(2R)-2-(ethylamino)propyl]-3-(propan-2-ylsulfamoyl)benzamide;hydrochloride
CID 120655144
N-(3-aminobutyl)-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119498558
3-[cyclohexyl(methyl)sulfamoyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120653199
N-(2-amino-2-ethylbutyl)-3-(azepan-1-ylsulfonyl)benzamide
CID 119640716
3-(azepan-1-ylsulfonyl)-N-(3-ethoxypropyl)benzamide
CID 38704329

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide (CID 120651231) is 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide is CCN[C@H](C)CNC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide?
The InChIKey is DHUKKOXBIGLRRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29N3O3S/c1-3-19-15(2)14-20-18(22)16-9-8-10-17(13-16)25(23,24)21-11-6-4-5-7-12-21/h8-10,13,15,19H,3-7,11-12,14H2,1-2H3,(H,20,22)/t15-/m1/s1.
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide has a molecular weight of 367.52 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide is sourced from PubChem (CID 120651231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).