N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide

C17H22BrNO4S2 — CID 58466455

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
SMILESCOC(CN(Cc1cc(Br)c(C)s1)S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C17H22BrNO4S2/c1-12-5-7-15(8-6-12)25(20,21)19(11-17(22-3)23-4)10-14-9-16(18)13(2)24-14/h5-9,17H,10-11H2,1-4H3
InChIKeyAGJTWUHOXKLBDV-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.94
Rot. Bonds8

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide (PubChem CID 58466455) has the molecular formula C17H22BrNO4S2 and a molecular weight of 448.40 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
PubChem CID58466455
Molecular FormulaC17H22BrNO4S2
Molecular Weight448.40 g/mol
Exact Mass447.02
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
SMILESCOC(CN(Cc1cc(Br)c(C)s1)S(=O)(=O)c1ccc(C)cc1)OC
InChIInChI=1S/C17H22BrNO4S2/c1-12-5-7-15(8-6-12)25(20,21)19(11-17(22-3)23-4)10-14-9-16(18)13(2)24-14/h5-9,17H,10-11H2,1-4H3
InChIKeyAGJTWUHOXKLBDV-UHFFFAOYSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-4-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]benzenesulfonamide
CID 10983024
N-[(2-chloro-4-methylphenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 122457492
N-(2,2-dimethoxyethyl)-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 138976845
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methylbenzenesulfonamide
CID 60652378
N,N-bis[(4-bromo-2,5-dimethylphenyl)methyl]-4-methylbenzenesulfonamide
CID 100992494
N-(1,3-benzodioxol-5-ylmethyl)-N-(2,2-diethoxyethyl)-4-methylbenzenesulfonamide
CID 4346
8-chloro-6-fluoroisoquinoline;N-[(2-chloro-4-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide
CID 159550981
N-[(4-bromo-2-fluorophenyl)methyl]-N-(2,2-dimethoxyethyl)-2,4-dimethylbenzenesulfonamide
CID 170331880
N-[(2-methoxyphenyl)methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26943731
N-[(5-bromothiophen-2-yl)methyl]-2-methoxy-N,5-dimethylbenzenesulfonamide
CID 8818376
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide (CID 58466455) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide is COC(CN(Cc1cc(Br)c(C)s1)S(=O)(=O)c1ccc(C)cc1)OC.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
The InChIKey is AGJTWUHOXKLBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4S2/c1-12-5-7-15(8-6-12)25(20,21)19(11-17(22-3)23-4)10-14-9-16(18)13(2)24-14/h5-9,17H,10-11H2,1-4H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide has a molecular weight of 448.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(2,2-dimethoxyethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 58466455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).