2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

C12H15BrClFN2O3S — CID 103077465

IUPAC2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CCCO1
InChIInChI=1S/C12H15BrClFN2O3S/c1-7-6-17(3-2-4-20-7)21(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3
InChIKeyPVMCQUPWDUFFRV-UHFFFAOYSA-N
MW401.69 g/mol
LogP2.62
Rot. Bonds2

About 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline

2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (PubChem CID 103077465) has the molecular formula C12H15BrClFN2O3S and a molecular weight of 401.69 g/mol. Its IUPAC name is 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
PubChem CID103077465
Molecular FormulaC12H15BrClFN2O3S
Molecular Weight401.69 g/mol
Exact Mass399.97
IUPAC Name2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
SMILESCC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CCCO1
InChIInChI=1S/C12H15BrClFN2O3S/c1-7-6-17(3-2-4-20-7)21(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3
InChIKeyPVMCQUPWDUFFRV-UHFFFAOYSA-N
XLogP2.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-chloro-6-fluoro-5-pyrrolidin-1-ylsulfonylaniline
CID 103077139
4-chloro-2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62988467
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylazetidin-3-ol
CID 107212145
5-chloro-2-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 55152567
3-bromo-4-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986710
2-bromo-3-chloro-5-(4,4-dimethylpiperidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077464
4-[2-bromo-5-(chloromethyl)-3-methylphenyl]sulfonyl-2-methyl-1,4-oxazepane
CID 114363592
2-bromo-3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-6-fluoroaniline
CID 103077319
4-(2,5-dibromo-4-methylphenyl)sulfonyl-2-methyl-1,4-oxazepane
CID 80708119
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-4-methylpiperidin-4-ol
CID 103077595
2-bromo-3-chloro-5-(3,3-dimethylpyrrolidin-1-yl)sulfonyl-6-fluoroaniline
CID 103077581
2-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline
CID 62986535

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The IUPAC name of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline (CID 103077465) is 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is CC1CN(S(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)CCCO1.
What is the InChIKey of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
The InChIKey is PVMCQUPWDUFFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClFN2O3S/c1-7-6-17(3-2-4-20-7)21(18,19)9-5-8(14)10(13)12(16)11(9)15/h5,7H,2-4,6,16H2,1H3.
What are the key properties of 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline?
2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline has a molecular weight of 401.69 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-6-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)sulfonyl]aniline is sourced from PubChem (CID 103077465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).