(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine

C20H28N2O4S2 — CID 25329889

IUPAC(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine
SMILESCCN(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H28N2O4S2/c1-5-22(6-2)19(16-10-8-7-9-11-16)15-21-18-13-12-17(27(3,23)24)14-20(18)28(4,25)26/h7-14,19,21H,5-6,15H2,1-4H3/t19-/m1/s1
InChIKeyDBEFCDQIUGHBTQ-LJQANCHMSA-N
MW424.59 g/mol
LogP2.99
Rot. Bonds9

About (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine

(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine (PubChem CID 25329889) has the molecular formula C20H28N2O4S2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine
PubChem CID25329889
Molecular FormulaC20H28N2O4S2
Molecular Weight424.59 g/mol
Exact Mass424.15
IUPAC Name(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine
SMILESCCN(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ccccc1
InChIInChI=1S/C20H28N2O4S2/c1-5-22(6-2)19(16-10-8-7-9-11-16)15-21-18-13-12-17(27(3,23)24)14-20(18)28(4,25)26/h7-14,19,21H,5-6,15H2,1-4H3/t19-/m1/s1
InChIKeyDBEFCDQIUGHBTQ-LJQANCHMSA-N
XLogP2.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[2,4-bis(methylsulfonyl)phenyl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 42927019
4-chloro-N-[(2S)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198405
4-chloro-N-[(2R)-2-(diethylamino)-2-phenylethyl]benzenesulfonamide
CID 2198403
4-[[(2R)-2-(diethylamino)-2-phenylethyl]amino]-3-nitrobenzaldehyde
CID 9108245
2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 46530941
(2R)-2-N,2-N-diethyl-4-methyl-1-N-(4-methylsulfonyl-2-nitrophenyl)pentane-1,2-diamine
CID 37096905
4-[[2-(diethylamino)-2-phenylethyl]sulfamoyl]benzamide
CID 86911832
N,N-diethyl-N'-methyl-1-phenylethane-1,2-diamine
CID 43180194
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
N-[(2-chlorophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 51271206
N-(3-ethylphenyl)-2,4-bis(methylsulfonyl)aniline
CID 51291343
(1R)-1-(4-methoxyphenyl)-N,N-dimethyl-N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
CID 7760887

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine?
The IUPAC name of (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine (CID 25329889) is (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine is CCN(CC)[C@H](CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ccccc1.
What is the InChIKey of (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine?
The InChIKey is DBEFCDQIUGHBTQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H28N2O4S2/c1-5-22(6-2)19(16-10-8-7-9-11-16)15-21-18-13-12-17(27(3,23)24)14-20(18)28(4,25)26/h7-14,19,21H,5-6,15H2,1-4H3/t19-/m1/s1.
What are the key properties of (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine?
(1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine has a molecular weight of 424.59 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[2,4-bis(methylsulfonyl)phenyl]-N,N-diethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 25329889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).