3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide

C20H25N3O3S — CID 97201245

IUPAC3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c1-16(17-7-3-2-4-8-17)22-20(24)18-9-5-10-19(15-18)27(25,26)23-13-6-11-21-12-14-23/h2-5,7-10,15-16,21H,6,11-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyCCRRMVWHFXDVQR-INIZCTEOSA-N
MW387.51 g/mol
LogP2.16
Rot. Bonds5

About 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide

3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 97201245) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
PubChem CID97201245
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1)c1ccccc1
InChIInChI=1S/C20H25N3O3S/c1-16(17-7-3-2-4-8-17)22-20(24)18-9-5-10-19(15-18)27(25,26)23-13-6-11-21-12-14-23/h2-5,7-10,15-16,21H,6,11-14H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyCCRRMVWHFXDVQR-INIZCTEOSA-N
XLogP2.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperazin-1-yl)sulfonyl-N-[(1R)-1-phenylethyl]benzamide
CID 51555310
3-morpholin-4-ylsulfonyl-N-(1-phenylethyl)benzamide
CID 4541490
3-(4-methylpiperidin-1-yl)sulfonyl-N-(1-phenylethyl)benzamide
CID 109063452
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
N-[1-(4-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 53285830
N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7936606
N-(1-pyridin-3-ylethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18162988
3-(azepan-1-ylsulfonyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53285817
3-(1,4-diazepan-1-ylsulfonyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 72918780
3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 40896968
3-(azepan-1-ylsulfonyl)-N-(1-pyridin-3-ylethyl)benzamide
CID 51193124

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide (CID 97201245) is 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide is C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCCNCC2)c1)c1ccccc1.
What is the InChIKey of 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is CCRRMVWHFXDVQR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-16(17-7-3-2-4-8-17)22-20(24)18-9-5-10-19(15-18)27(25,26)23-13-6-11-21-12-14-23/h2-5,7-10,15-16,21H,6,11-14H2,1H3,(H,22,24)/t16-/m0/s1.
What are the key properties of 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide?
3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 387.51 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylsulfonyl)-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 97201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).