N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

C29H33N3O4S2 — CID 43882838

IUPACN-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H33N3O4S2/c1-3-32(38(35,36)25-18-16-24(37-2)17-19-25)23-14-12-22(13-15-23)28(33)30-27-11-7-6-10-26(27)29(34)31-20-8-4-5-9-21-31/h6-7,10-19H,3-5,8-9,20-21H2,1-2H3,(H,30,33)
InChIKeyZJVUCYGHAVNSGE-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.89
Rot. Bonds8

About N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide

N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (PubChem CID 43882838) has the molecular formula C29H33N3O4S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
PubChem CID43882838
Molecular FormulaC29H33N3O4S2
Molecular Weight551.73 g/mol
Exact Mass551.19
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
SMILESCCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H33N3O4S2/c1-3-32(38(35,36)25-18-16-24(37-2)17-19-25)23-14-12-22(13-15-23)28(33)30-27-11-7-6-10-26(27)29(34)31-20-8-4-5-9-21-31/h6-7,10-19H,3-5,8-9,20-21H2,1-2H3,(H,30,33)
InChIKeyZJVUCYGHAVNSGE-UHFFFAOYSA-N
XLogP5.89
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 28591584
2-[[4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzoyl]amino]-N-(2-phenylethyl)benzamide
CID 43882811
1-N,4-N-bis[2-(azepane-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 4938376
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
4-(difluoromethylsulfonyl)-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 26905324
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-fluorophenyl)benzamide
CID 28591606
2-[4-(dimethylsulfamoyl)-N-methylsulfonylanilino]-N-[2-(piperidine-1-carbonyl)phenyl]acetamide
CID 30276090
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 126413944
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 126259639
N-[2-(azepane-1-carbonyl)phenyl]-4-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 38099909
N-methyl-4-methylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 28591462
4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]-N-(3-propan-2-yloxyphenyl)benzamide
CID 28591644

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide (CID 43882838) is N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is CCN(c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
The InChIKey is ZJVUCYGHAVNSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S2/c1-3-32(38(35,36)25-18-16-24(37-2)17-19-25)23-14-12-22(13-15-23)28(33)30-27-11-7-6-10-26(27)29(34)31-20-8-4-5-9-21-31/h6-7,10-19H,3-5,8-9,20-21H2,1-2H3,(H,30,33).
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide?
N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide has a molecular weight of 551.73 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43882838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).