3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide

C21H24Cl2N2O5S — CID 26620619

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)cc1Cl
InChIInChI=1S/C21H24Cl2N2O5S/c1-29-18-13-17(19(30-2)12-16(18)23)24-21(26)14-7-8-15(22)20(11-14)31(27,28)25-9-5-3-4-6-10-25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,24,26)
InChIKeyDHAJAHHTYHYLEO-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.83
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide

3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide (PubChem CID 26620619) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
PubChem CID26620619
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide
SMILESCOc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)cc1Cl
InChIInChI=1S/C21H24Cl2N2O5S/c1-29-18-13-17(19(30-2)12-16(18)23)24-21(26)14-7-8-15(22)20(11-14)31(27,28)25-9-5-3-4-6-10-25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,24,26)
InChIKeyDHAJAHHTYHYLEO-UHFFFAOYSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892263
4-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 26210559
N-(4-chloro-2,5-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26620585
4-chloro-N-(2-methoxy-5-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2099812
N-(4-chloro-2,5-dimethoxyphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 30395840
4-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 16551113
N-(5-chloro-2-methoxyphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349259
N-(2,4-dimethoxyphenyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892206
4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892199
N-(2-methoxy-5-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2684884
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide (CID 26620619) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide is COc1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c(OC)cc1Cl.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
The InChIKey is DHAJAHHTYHYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-29-18-13-17(19(30-2)12-16(18)23)24-21(26)14-7-8-15(22)20(11-14)31(27,28)25-9-5-3-4-6-10-25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide has a molecular weight of 487.41 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 26620619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).