N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

C23H31N3O5S — CID 52920898

IUPACN-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(OC)c1
InChIInChI=1S/C23H31N3O5S/c1-17-6-9-22(18(2)14-17)32(28,29)26-11-5-10-25(12-13-26)16-23(27)24-20-8-7-19(30-3)15-21(20)31-4/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,24,27)
InChIKeyKSIDNRBCXAVRJH-UHFFFAOYSA-N
MW461.58 g/mol
LogP2.66
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 52920898) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID52920898
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(OC)c1
InChIInChI=1S/C23H31N3O5S/c1-17-6-9-22(18(2)14-17)32(28,29)26-11-5-10-25(12-13-26)16-23(27)24-20-8-7-19(30-3)15-21(20)31-4/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,24,27)
InChIKeyKSIDNRBCXAVRJH-UHFFFAOYSA-N
XLogP2.66
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52920763
2-[4-(3,4-dichlorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52921013
N-(2,4-dimethoxyphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4-diazepan-1-yl]acetamide
CID 30721755
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2655698
N-(3,5-difluorophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 24680053
N-(2-cyanophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8730774
N-(4-bromophenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 1178330
N-(2,5-dimethoxyphenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3652459
N-(2,4-dimethoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130137
N-(2,4-dimethoxyphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]acetamide
CID 24762127
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4-dimethylphenyl)acetamide
CID 9391486
2-[[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]-N-phenylbenzamide
CID 16554868

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide (CID 52920898) is N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is COc1ccc(NC(=O)CN2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is KSIDNRBCXAVRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-17-6-9-22(18(2)14-17)32(28,29)26-11-5-10-25(12-13-26)16-23(27)24-20-8-7-19(30-3)15-21(20)31-4/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,24,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 461.58 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 52920898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).