N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

C29H32BrClN2O4S — CID 166353509

IUPACN-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1cc(C(=O)N(C)Cc2ccc(Br)cc2Oc2cccc(Cl)c2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C29H32BrClN2O4S/c1-19-10-12-33(13-11-19)38(35,36)28-15-23(14-20(2)21(28)3)29(34)32(4)18-22-8-9-24(30)16-27(22)37-26-7-5-6-25(31)17-26/h5-9,14-17,19H,10-13,18H2,1-4H3
InChIKeyAJEOOVJYQBOZAE-UHFFFAOYSA-N
MW620.01 g/mol
LogP7.20
Rot. Bonds7

About N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 166353509) has the molecular formula C29H32BrClN2O4S and a molecular weight of 620.01 g/mol. Its IUPAC name is N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID166353509
Molecular FormulaC29H32BrClN2O4S
Molecular Weight620.01 g/mol
Exact Mass618.10
IUPAC NameN-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1cc(C(=O)N(C)Cc2ccc(Br)cc2Oc2cccc(Cl)c2)cc(S(=O)(=O)N2CCC(C)CC2)c1C
InChIInChI=1S/C29H32BrClN2O4S/c1-19-10-12-33(13-11-19)38(35,36)28-15-23(14-20(2)21(28)3)29(34)32(4)18-22-8-9-24(30)16-27(22)37-26-7-5-6-25(31)17-26/h5-9,14-17,19H,10-13,18H2,1-4H3
InChIKeyAJEOOVJYQBOZAE-UHFFFAOYSA-N
XLogP7.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.01
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N,3,4-tetramethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 51218909
N-[(5-bromo-2-methoxyphenyl)methyl]-N,4-dimethyl-3-piperidin-1-ylsulfonylbenzamide
CID 17426865
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26454802
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 46579110
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 17466177
(2-amino-2-oxoethyl) 3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 27577234
[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38575216
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
N-(2-hydroxyethyl)-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 78816617
4-bromo-1-(chloromethyl)-2-(3-chlorophenoxy)benzene
CID 43365197
N-[[4-bromo-2-(3,5-dichlorophenoxy)phenyl]methyl]-2-[2-(5-methoxy-2-methylphenyl)pyrrolidin-1-yl]-N-methyl-2-oxoacetamide
CID 166345607
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 30860403

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 166353509) is N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1cc(C(=O)N(C)Cc2ccc(Br)cc2Oc2cccc(Cl)c2)cc(S(=O)(=O)N2CCC(C)CC2)c1C.
What is the InChIKey of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is AJEOOVJYQBOZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrClN2O4S/c1-19-10-12-33(13-11-19)38(35,36)28-15-23(14-20(2)21(28)3)29(34)32(4)18-22-8-9-24(30)16-27(22)37-26-7-5-6-25(31)17-26/h5-9,14-17,19H,10-13,18H2,1-4H3.
What are the key properties of N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 620.01 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(3-chlorophenoxy)phenyl]methyl]-N,3,4-trimethyl-5-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 166353509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).