N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine

C18H23ClN2O4S2 — CID 42927019

IUPACN'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O4S2/c1-21(2)17(14-7-5-6-8-15(14)19)12-20-16-10-9-13(26(3,22)23)11-18(16)27(4,24)25/h5-11,17,20H,12H2,1-4H3
InChIKeyXOUQIRBNSHDJFG-UHFFFAOYSA-N
MW430.98 g/mol
LogP2.86
Rot. Bonds7

About N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine

N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 42927019) has the molecular formula C18H23ClN2O4S2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID42927019
Molecular FormulaC18H23ClN2O4S2
Molecular Weight430.98 g/mol
Exact Mass430.08
IUPAC NameN'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ccccc1Cl
InChIInChI=1S/C18H23ClN2O4S2/c1-21(2)17(14-7-5-6-8-15(14)19)12-20-16-10-9-13(26(3,22)23)11-18(16)27(4,24)25/h5-11,17,20H,12H2,1-4H3
InChIKeyXOUQIRBNSHDJFG-UHFFFAOYSA-N
XLogP2.86
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine
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4-[[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-N-methyl-3-nitrobenzenesulfonamide
CID 9110117
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
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(1R)-1-(2-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 9107198
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CID 51710902
N-[4-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]sulfamoyl]phenyl]acetamide
CID 51710904
3-acetyl-N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]benzenesulfonamide
CID 51895775
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CID 133356473
3-[[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-4-methyl-5-nitrobenzonitrile
CID 55754136
1-chloro-2-[1-(dimethylamino)-2-(dipropylsulfamoylamino)ethyl]benzene
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CID 78954539

Frequently Asked Questions

What is the IUPAC name of N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine (CID 42927019) is N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ccccc1Cl.
What is the InChIKey of N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is XOUQIRBNSHDJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O4S2/c1-21(2)17(14-7-5-6-8-15(14)19)12-20-16-10-9-13(26(3,22)23)11-18(16)27(4,24)25/h5-11,17,20H,12H2,1-4H3.
What are the key properties of N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 430.98 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 42927019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).