N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride

C20H26BrClN2O4S — CID 53302892

IUPACN-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)c2cc(Br)ccc2OC)cc1NC1CCN(C)CC1.Cl
InChIInChI=1S/C20H25BrN2O4S.ClH/c1-23-10-8-15(9-11-23)22-17-13-16(5-7-18(17)26-2)28(24,25)20-12-14(21)4-6-19(20)27-3;/h4-7,12-13,15,22H,8-11H2,1-3H3;1H
InChIKeyVFRUIPWRZFFMHI-UHFFFAOYSA-N
MW505.86 g/mol
LogP4.23
Rot. Bonds6

About N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride

N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride (PubChem CID 53302892) has the molecular formula C20H26BrClN2O4S and a molecular weight of 505.86 g/mol. Its IUPAC name is N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
PubChem CID53302892
Molecular FormulaC20H26BrClN2O4S
Molecular Weight505.86 g/mol
Exact Mass504.05
IUPAC NameN-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride
SMILESCOc1ccc(S(=O)(=O)c2cc(Br)ccc2OC)cc1NC1CCN(C)CC1.Cl
InChIInChI=1S/C20H25BrN2O4S.ClH/c1-23-10-8-15(9-11-23)22-17-13-16(5-7-18(17)26-2)28(24,25)20-12-14(21)4-6-19(20)27-3;/h4-7,12-13,15,22H,8-11H2,1-3H3;1H
InChIKeyVFRUIPWRZFFMHI-UHFFFAOYSA-N
XLogP4.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.86
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-2-methoxyphenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979931
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
N-[5-(5-bromoindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine;hydrochloride
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N-(2,4-dibromophenyl)-1-methylpiperidin-4-amine
CID 43683065
N-[5-(5-chloro-3-methylindazol-1-yl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine
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4-(5-bromo-2-methoxyanilino)cyclohexan-1-ol
CID 106594504
N-(5-bromo-2-methoxyphenyl)-1-ethylazepan-4-amine
CID 65073536
N-[5-(5-bromoindol-1-yl)sulfonyl-2-methoxyphenyl]piperidin-4-amine
CID 71455436
5-bromo-N-(3,4-dimethylcyclohexyl)-2-methoxyaniline
CID 64744839
N-[2,4-bis(methylsulfonyl)phenyl]-1-methylpiperidin-4-amine
CID 51074560
5-bromo-2-methoxy-N-(4-propylcyclohexyl)aniline
CID 63455703
N-(2,5-dimethoxyphenyl)-1-ethylsulfonylpiperidin-4-amine
CID 3330886

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
The IUPAC name of N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride (CID 53302892) is N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
The canonical SMILES for N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride is COc1ccc(S(=O)(=O)c2cc(Br)ccc2OC)cc1NC1CCN(C)CC1.Cl.
What is the InChIKey of N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
The InChIKey is VFRUIPWRZFFMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4S.ClH/c1-23-10-8-15(9-11-23)22-17-13-16(5-7-18(17)26-2)28(24,25)20-12-14(21)4-6-19(20)27-3;/h4-7,12-13,15,22H,8-11H2,1-3H3;1H.
What are the key properties of N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride?
N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride has a molecular weight of 505.86 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-bromo-2-methoxyphenyl)sulfonyl-2-methoxyphenyl]-1-methylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 53302892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).