2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide

C27H26ClN3O4S — CID 143586755

IUPAC2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1CC(Cc2ccccc2)C(=O)N(S(=O)c2ccc(Cl)cc2)CC1=O)c1ccccc1
InChIInChI=1S/C27H26ClN3O4S/c1-29(23-10-6-3-7-11-23)25(32)18-30-17-21(16-20-8-4-2-5-9-20)27(34)31(19-26(30)33)36(35)24-14-12-22(28)13-15-24/h2-15,21H,16-19H2,1H3
InChIKeyFRZFMQBJBCRMIY-UHFFFAOYSA-N
MW524.04 g/mol
LogP3.56
Rot. Bonds7

About 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide

2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 143586755) has the molecular formula C27H26ClN3O4S and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide
PubChem CID143586755
Molecular FormulaC27H26ClN3O4S
Molecular Weight524.04 g/mol
Exact Mass523.13
IUPAC Name2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1CC(Cc2ccccc2)C(=O)N(S(=O)c2ccc(Cl)cc2)CC1=O)c1ccccc1
InChIInChI=1S/C27H26ClN3O4S/c1-29(23-10-6-3-7-11-23)25(32)18-30-17-21(16-20-8-4-2-5-9-20)27(34)31(19-26(30)33)36(35)24-14-12-22(28)13-15-24/h2-15,21H,16-19H2,1H3
InChIKeyFRZFMQBJBCRMIY-UHFFFAOYSA-N
XLogP3.56
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.04
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide with MolForge

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Related Compounds

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-phenylbenzamide
CID 54580714
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-2-oxoazepan-3-yl]benzenesulfonamide
CID 23661615
n-Benzyl-2-[6-benzyl-4-(4-chlorobenzenesulfonyl)-2,5-dioxo-1,4-diazepan-1-yl]acetoamide
CID 57670984
US10035760, Example 88
CID 118039167
5-(4-chlorobenzyl)-2-(2-methylbenzyl)-2,3-dihydrobenzo[f][1,2,5]thiadiazepin-4(5H)-one 1,1-dioxide
CID 20970934
5-(4-chlorobenzyl)-2-(3-methylbenzyl)-2,3-dihydro-1,2,5-benzothiadiazepin-4(5H)-one 1,1-dioxide
CID 20970935
5-(4-chlorobenzyl)-2-(4-methylbenzyl)-2,3-dihydro-1,2,5-benzothiadiazepin-4(5H)-one 1,1-dioxide
CID 20970936
5-Benzyl-2-[(2-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepine-1,1,4-trione
CID 20970951
5-Benzyl-2-[(4-chlorophenyl)methyl]-2,3,4,5-tetrahydro-1lambda6,2,5-benzothiadiazepine-1,1,4-trione
CID 50816164
4-Chloro-N-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-oxoethyl}-N-(2-phenylethyl)benzene-1-sulfonamide
CID 23101539
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-diethylbutanamide
CID 22275126
4-[2-[1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]-N,N-dipropylbutanamide
CID 22276362

Frequently Asked Questions

What is the IUPAC name of 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide (CID 143586755) is 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide is CN(C(=O)CN1CC(Cc2ccccc2)C(=O)N(S(=O)c2ccc(Cl)cc2)CC1=O)c1ccccc1.
What is the InChIKey of 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is FRZFMQBJBCRMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4S/c1-29(23-10-6-3-7-11-23)25(32)18-30-17-21(16-20-8-4-2-5-9-20)27(34)31(19-26(30)33)36(35)24-14-12-22(28)13-15-24/h2-15,21H,16-19H2,1H3.
What are the key properties of 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide?
2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 524.04 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-benzyl-4-(4-chlorophenyl)sulfinyl-2,5-dioxo-1,4-diazepan-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 143586755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).