3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine

C18H23ClN2O4S — CID 138734132

IUPAC3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(Cl)c2N)ccc1OC
InChIInChI=1S/C18H23ClN2O4S/c1-4-25-17-10-12(8-9-16(17)24-2)15(11-26(3,22)23)21-14-7-5-6-13(19)18(14)20/h5-10,15,21H,4,11,20H2,1-3H3/t15-/m1/s1
InChIKeyWHIYAYSIATWRBB-OAHLLOKOSA-N
MW398.91 g/mol
LogP3.53
Rot. Bonds8

About 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine

3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine (PubChem CID 138734132) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
PubChem CID138734132
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(Cl)c2N)ccc1OC
InChIInChI=1S/C18H23ClN2O4S/c1-4-25-17-10-12(8-9-16(17)24-2)15(11-26(3,22)23)21-14-7-5-6-13(19)18(14)20/h5-10,15,21H,4,11,20H2,1-3H3/t15-/m1/s1
InChIKeyWHIYAYSIATWRBB-OAHLLOKOSA-N
XLogP3.53
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 138735204
3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 139305756
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
CID 138710090
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
[1-(3,4-dimethoxyphenyl)-2-methylsulfonylethyl]hydrazine
CID 105301180
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
N-[2-acetyl-3-[[[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 129105920
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
1-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 142700262

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine (CID 138734132) is 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine is CCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(Cl)c2N)ccc1OC.
What is the InChIKey of 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
The InChIKey is WHIYAYSIATWRBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23ClN2O4S/c1-4-25-17-10-12(8-9-16(17)24-2)15(11-26(3,22)23)21-14-7-5-6-13(19)18(14)20/h5-10,15,21H,4,11,20H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine has a molecular weight of 398.91 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine is sourced from PubChem (CID 138734132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).