1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide

C20H27N3O2S2 — CID 156739155

IUPAC1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide
SMILESCN(C)S(=O)c1ccc(S(=O)Nc2ccccc2N2CCCCCC2)cc1
InChIInChI=1S/C20H27N3O2S2/c1-22(2)27(25)18-13-11-17(12-14-18)26(24)21-19-9-5-6-10-20(19)23-15-7-3-4-8-16-23/h5-6,9-14,21H,3-4,7-8,15-16H2,1-2H3
InChIKeyOZEIRVQSLZKXCG-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.79
Rot. Bonds6

About 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide

1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide (PubChem CID 156739155) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide.

Molecular Properties

Compound Name1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide
PubChem CID156739155
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide
SMILESCN(C)S(=O)c1ccc(S(=O)Nc2ccccc2N2CCCCCC2)cc1
InChIInChI=1S/C20H27N3O2S2/c1-22(2)27(25)18-13-11-17(12-14-18)26(24)21-19-9-5-6-10-20(19)23-15-7-3-4-8-16-23/h5-6,9-14,21H,3-4,7-8,15-16H2,1-2H3
InChIKeyOZEIRVQSLZKXCG-UHFFFAOYSA-N
XLogP3.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N,4-N-dimethyl-1-N-[2-[4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]phenyl]benzene-1,4-disulfinamide
CID 156739187
N-methyl-2-pyrrolidin-1-ylaniline;hydrochloride
CID 174970195
4-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]anilino]-N,N-dimethylbenzenesulfinamide
CID 145433226
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
1-(2-methylphenyl)-3-(2-piperidin-1-ylphenyl)urea
CID 2814230
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
4-N,4-N-dimethyl-2-N-(2-piperidin-1-ylphenyl)thiophene-2,4-disulfonamide
CID 175714104
2-methoxy-N-(2-piperidin-1-ylphenyl)propanamide
CID 47300267
trans-(1R,2R)-N-[2-(azepan-1-yl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 51931889
2-(azepan-1-yl)benzenesulfinic acid
CID 174570733
2,2-difluoro-N-(2-piperidin-1-ylphenyl)acetamide
CID 103600704
N-[5-(dimethylaminosulfanyl)thiophen-2-yl]sulfanyl-2-piperidin-1-ylaniline
CID 163241638

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide?
The IUPAC name of 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide (CID 156739155) is 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide.
What is the SMILES notation for 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide?
The canonical SMILES for 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide is CN(C)S(=O)c1ccc(S(=O)Nc2ccccc2N2CCCCCC2)cc1.
What is the InChIKey of 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide?
The InChIKey is OZEIRVQSLZKXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-22(2)27(25)18-13-11-17(12-14-18)26(24)21-19-9-5-6-10-20(19)23-15-7-3-4-8-16-23/h5-6,9-14,21H,3-4,7-8,15-16H2,1-2H3.
What are the key properties of 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide?
1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide has a molecular weight of 405.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(azepan-1-yl)phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfinamide is sourced from PubChem (CID 156739155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).