N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide

C22H28N2O2S — CID 99812460

IUPACN-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide
SMILESCC(C)[S@@](=O)c1ccc(C(=O)Nc2cccc(N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O2S/c1-17(2)27(26)21-12-10-18(11-13-21)22(25)23-19-8-7-9-20(16-19)24-14-5-3-4-6-15-24/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,23,25)/t27-/m1/s1
InChIKeyQBJHAPYTSPOHAJ-HHHXNRCGSA-N
MW384.55 g/mol
LogP4.84
Rot. Bonds5

About N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide

N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide (PubChem CID 99812460) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide
PubChem CID99812460
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide
SMILESCC(C)[S@@](=O)c1ccc(C(=O)Nc2cccc(N3CCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O2S/c1-17(2)27(26)21-12-10-18(11-13-21)22(25)23-19-8-7-9-20(16-19)24-14-5-3-4-6-15-24/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,23,25)/t27-/m1/s1
InChIKeyQBJHAPYTSPOHAJ-HHHXNRCGSA-N
XLogP4.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_I(4)', 'substructure': 'N/A'}

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Related Compounds

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CID 47379438
methyl N-(3-piperidin-1-ylphenyl)carbamate
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CID 110362112
N-phenyl-4-piperidin-1-ylbenzamide
CID 53282261
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
4-[(S)-methylsulfinyl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 25472925
N-(3-piperidin-1-ylphenyl)-1H-indazole-5-carboxamide
CID 166219800
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
4-N-(3-morpholin-4-ylphenyl)benzene-1,4-dicarboxamide
CID 86821841
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide?
The IUPAC name of N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide (CID 99812460) is N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide.
What is the SMILES notation for N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide?
The canonical SMILES for N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide is CC(C)[S@@](=O)c1ccc(C(=O)Nc2cccc(N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide?
The InChIKey is QBJHAPYTSPOHAJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-17(2)27(26)21-12-10-18(11-13-21)22(25)23-19-8-7-9-20(16-19)24-14-5-3-4-6-15-24/h7-13,16-17H,3-6,14-15H2,1-2H3,(H,23,25)/t27-/m1/s1.
What are the key properties of N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide?
N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide has a molecular weight of 384.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)phenyl]-4-[(R)-propan-2-ylsulfinyl]benzamide is sourced from PubChem (CID 99812460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).