1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide

C12H16Br3NO3S — CID 23576859

IUPAC1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide
SMILESCCCCOc1ccc(N(C)S(=O)(=O)C(Br)(Br)Br)cc1
InChIInChI=1S/C12H16Br3NO3S/c1-3-4-9-19-11-7-5-10(6-8-11)16(2)20(17,18)12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyDZSSBEPCWMHWFH-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.43
Rot. Bonds6

About 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide

1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide (PubChem CID 23576859) has the molecular formula C12H16Br3NO3S and a molecular weight of 494.04 g/mol. Its IUPAC name is 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide
PubChem CID23576859
Molecular FormulaC12H16Br3NO3S
Molecular Weight494.04 g/mol
Exact Mass490.84
IUPAC Name1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide
SMILESCCCCOc1ccc(N(C)S(=O)(=O)C(Br)(Br)Br)cc1
InChIInChI=1S/C12H16Br3NO3S/c1-3-4-9-19-11-7-5-10(6-8-11)16(2)20(17,18)12(13,14)15/h5-8H,3-4,9H2,1-2H3
InChIKeyDZSSBEPCWMHWFH-UHFFFAOYSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 70009575
4-hexoxy-N,N-dimethylaniline
CID 19782341
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
4-butoxy-N-[4-[4-[4-[4-(4-butoxy-N-(4-butoxyphenyl)anilino)phenoxy]phenoxy]phenoxy]phenyl]-N-(4-butoxyphenyl)aniline
CID 139670251
(4-hexoxyphenyl) N,N-dimethylsulfamate
CID 22892949
(4-nonoxyphenyl) N,N-dimethylsulfamate
CID 22892920
1,4-dipentoxybenzene
CID 18314717
N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 23446582
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-octoxy-N-[4-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenoxy]phenyl]-N-(4-octoxyphenyl)aniline
CID 18996788
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338

Frequently Asked Questions

What is the IUPAC name of 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide?
The IUPAC name of 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide (CID 23576859) is 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide is CCCCOc1ccc(N(C)S(=O)(=O)C(Br)(Br)Br)cc1.
What is the InChIKey of 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide?
The InChIKey is DZSSBEPCWMHWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br3NO3S/c1-3-4-9-19-11-7-5-10(6-8-11)16(2)20(17,18)12(13,14)15/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide?
1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide has a molecular weight of 494.04 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 23576859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).