N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide

C32H27Cl2FN2O4S — CID 166346349

IUPACN-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)N(C)Cc3ccc(Cl)cc3Oc3ccc(Cl)c(F)c3)=Cc3ccccc3C2)cc1
InChIInChI=1S/C32H27Cl2FN2O4S/c1-21-7-12-28(13-8-21)42(39,40)37-19-23-6-4-3-5-22(23)15-25(20-37)32(38)36(2)18-24-9-10-26(33)16-31(24)41-27-11-14-29(34)30(35)17-27/h3-17H,18-20H2,1-2H3
InChIKeyOBJJBOUWXSZOCY-UHFFFAOYSA-N
MW625.55 g/mol
LogP7.48
Rot. Bonds7

About N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide

N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide (PubChem CID 166346349) has the molecular formula C32H27Cl2FN2O4S and a molecular weight of 625.55 g/mol. Its IUPAC name is N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide
PubChem CID166346349
Molecular FormulaC32H27Cl2FN2O4S
Molecular Weight625.55 g/mol
Exact Mass624.11
IUPAC NameN-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C(=O)N(C)Cc3ccc(Cl)cc3Oc3ccc(Cl)c(F)c3)=Cc3ccccc3C2)cc1
InChIInChI=1S/C32H27Cl2FN2O4S/c1-21-7-12-28(13-8-21)42(39,40)37-19-23-6-4-3-5-22(23)15-25(20-37)32(38)36(2)18-24-9-10-26(33)16-31(24)41-27-11-14-29(34)30(35)17-27/h3-17H,18-20H2,1-2H3
InChIKeyOBJJBOUWXSZOCY-UHFFFAOYSA-N
XLogP7.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.55
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-bromophenyl)sulfonylpiperidin-3-yl]-1-[[4-chloro-2-(4-fluoro-3-methylphenoxy)phenyl]methyl]-1-methylurea
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CID 9227950
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
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2-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969454
4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-4-oxobutanamide
CID 4850947
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 29441482
4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
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(2S)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 32760834
1-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
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2-chloro-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 33045453
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 166353509
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 92678364

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide?
The IUPAC name of N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide (CID 166346349) is N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide.
What is the SMILES notation for N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide?
The canonical SMILES for N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)N(C)Cc3ccc(Cl)cc3Oc3ccc(Cl)c(F)c3)=Cc3ccccc3C2)cc1.
What is the InChIKey of N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide?
The InChIKey is OBJJBOUWXSZOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27Cl2FN2O4S/c1-21-7-12-28(13-8-21)42(39,40)37-19-23-6-4-3-5-22(23)15-25(20-37)32(38)36(2)18-24-9-10-26(33)16-31(24)41-27-11-14-29(34)30(35)17-27/h3-17H,18-20H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide?
N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide has a molecular weight of 625.55 g/mol, XLogP of 7.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4-chloro-3-fluorophenoxy)phenyl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydro-2-benzazepine-4-carboxamide is sourced from PubChem (CID 166346349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).