2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine

C18H22ClNO3S — CID 15525977

IUPAC2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine
SMILESCOc1ccc(C(C(Cl)S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1
InChIInChI=1S/C18H22ClNO3S/c1-13-5-11-16(12-6-13)24(21,22)18(19)17(20(2)3)14-7-9-15(23-4)10-8-14/h5-12,17-18H,1-4H3
InChIKeyRDGZKHXERMQMPW-UHFFFAOYSA-N
MW367.90 g/mol
LogP3.65
Rot. Bonds6

About 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine

2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine (PubChem CID 15525977) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine.

Molecular Properties

Compound Name2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine
PubChem CID15525977
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC Name2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine
SMILESCOc1ccc(C(C(Cl)S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1
InChIInChI=1S/C18H22ClNO3S/c1-13-5-11-16(12-6-13)24(21,22)18(19)17(20(2)3)14-7-9-15(23-4)10-8-14/h5-12,17-18H,1-4H3
InChIKeyRDGZKHXERMQMPW-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5-bis(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpentanoate
CID 132549454
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
N-[(2S)-2-(diethylamino)-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 166440574
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
(1S)-1-(4-methoxyphenyl)sulfonylethanol
CID 95474142
1-(113C)methoxy-4-methylbenzene
CID 166176950
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
1-(4-methoxyphenyl)sulfonylethanamine
CID 117036167
4-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]-N-(4-methylphenyl)benzenesulfonamide
CID 93207194

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine?
The IUPAC name of 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine (CID 15525977) is 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine.
What is the SMILES notation for 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine?
The canonical SMILES for 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine is COc1ccc(C(C(Cl)S(=O)(=O)c2ccc(C)cc2)N(C)C)cc1.
What is the InChIKey of 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine?
The InChIKey is RDGZKHXERMQMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-13-5-11-16(12-6-13)24(21,22)18(19)17(20(2)3)14-7-9-15(23-4)10-8-14/h5-12,17-18H,1-4H3.
What are the key properties of 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine?
2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine has a molecular weight of 367.90 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methoxyphenyl)-N,N-dimethyl-2-(4-methylphenyl)sulfonylethanamine is sourced from PubChem (CID 15525977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).