5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide

C22H27ClN2O3S — CID 94028099

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
SMILESCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C22H27ClN2O3S/c1-2-21(17-10-6-5-7-11-17)24-22(26)19-16-18(12-13-20(19)23)29(27,28)25-14-8-3-4-9-15-25/h5-7,10-13,16,21H,2-4,8-9,14-15H2,1H3,(H,24,26)/t21-/m1/s1
InChIKeyPPJYRRYAUAESSB-OAQYLSRUSA-N
MW434.99 g/mol
LogP4.79
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide (PubChem CID 94028099) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
PubChem CID94028099
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide
SMILESCC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1
InChIInChI=1S/C22H27ClN2O3S/c1-2-21(17-10-6-5-7-11-17)24-22(26)19-16-18(12-13-20(19)23)29(27,28)25-14-8-3-4-9-15-25/h5-7,10-13,16,21H,2-4,8-9,14-15H2,1H3,(H,24,26)/t21-/m1/s1
InChIKeyPPJYRRYAUAESSB-OAQYLSRUSA-N
XLogP4.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[(1S)-1-phenylpropyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 99130880
2-chloro-N-[(1R)-1-(4-methylphenyl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 30397953
2-chloro-N-[(1R)-3-methyl-1-phenylbutyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 92681418
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[(1R)-1-phenylpropyl]benzamide
CID 92672265
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-methyl-N-[(1S)-1-(4-methylphenyl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 94012354
2-chloro-N-[(1S)-1-(4-methylphenyl)propyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969452
2-chloro-N-[1-(4-methylphenyl)propyl]-5-morpholin-4-ylsulfonylbenzamide
CID 43000663
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 92882514
2-chloro-N-(3-methyl-1-phenylbutyl)-5-morpholin-4-ylsulfonylbenzamide
CID 43875346
2-chloro-N-[2-(diethylamino)-2-phenylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24649835
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46763173

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide (CID 94028099) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide is CC[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide?
The InChIKey is PPJYRRYAUAESSB-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-2-21(17-10-6-5-7-11-17)24-22(26)19-16-18(12-13-20(19)23)29(27,28)25-14-8-3-4-9-15-25/h5-7,10-13,16,21H,2-4,8-9,14-15H2,1H3,(H,24,26)/t21-/m1/s1.
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide has a molecular weight of 434.99 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[(1R)-1-phenylpropyl]benzamide is sourced from PubChem (CID 94028099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).