N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine

C14H11BrClN3OS — CID 65475465

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(Br)c(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C14H11BrClN3OS/c1-20-9-2-3-10(15)8(6-9)7-17-13-11(16)4-5-12-14(13)19-21-18-12/h2-6,17H,7H2,1H3
InChIKeyRLCOLSQIMLPCCX-UHFFFAOYSA-N
MW384.69 g/mol
LogP4.73
Rot. Bonds4

About N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine

N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475465) has the molecular formula C14H11BrClN3OS and a molecular weight of 384.69 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine
PubChem CID65475465
Molecular FormulaC14H11BrClN3OS
Molecular Weight384.69 g/mol
Exact Mass382.95
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine
SMILESCOc1ccc(Br)c(CNc2c(Cl)ccc3nsnc23)c1
InChIInChI=1S/C14H11BrClN3OS/c1-20-9-2-3-10(15)8(6-9)7-17-13-11(16)4-5-12-14(13)19-21-18-12/h2-6,17H,7H2,1H3
InChIKeyRLCOLSQIMLPCCX-UHFFFAOYSA-N
XLogP4.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.69
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]-4-methylphenol
CID 65474238
5-chloro-N-(2-methoxyethyl)-2,1,3-benzothiadiazol-4-amine
CID 65474285
N-[(2-bromo-5-methoxyphenyl)methyl]-4-chloro-3-fluoroaniline
CID 65324117
N-butyl-5-chloro-2,1,3-benzothiadiazol-4-amine
CID 65475994
N-[(2-bromo-5-chlorophenyl)methyl]-2-chloro-5-methoxyaniline
CID 66160167
N-[(2-bromo-5-methoxyphenyl)methyl]-2-chloro-4-methylaniline
CID 65323536
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chloro-4-methoxyaniline
CID 65324051
5-chloro-N-prop-2-ynyl-2,1,3-benzothiadiazol-4-amine
CID 65473847
5-chloro-N-[(5-methyl-2-pyridinyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 81313328
2-[[(5-chloro-1,3-benzothiazol-4-yl)amino]methyl]-5-methoxyphenol
CID 61262504
N-[(2-bromo-5-methoxyphenyl)methyl]-2,6-difluoro-3-methylaniline
CID 82818482
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine (CID 65475465) is N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine is COc1ccc(Br)c(CNc2c(Cl)ccc3nsnc23)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is RLCOLSQIMLPCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3OS/c1-20-9-2-3-10(15)8(6-9)7-17-13-11(16)4-5-12-14(13)19-21-18-12/h2-6,17H,7H2,1H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine?
N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 384.69 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-5-chloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).