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

C22H28N4O4S — CID 138735204

IUPAC1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(-c3cnn(C)c3)c2N)ccc1OC
InChIInChI=1S/C22H28N4O4S/c1-5-30-21-11-15(9-10-20(21)29-3)19(14-31(4,27)28)25-18-8-6-7-17(22(18)23)16-12-24-26(2)13-16/h6-13,19,25H,5,14,23H2,1-4H3/t19-/m1/s1
InChIKeyCZIFDOASLBUYOQ-LJQANCHMSA-N
MW444.56 g/mol
LogP3.27
Rot. Bonds9

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

1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine (PubChem CID 138735204) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine
PubChem CID138735204
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(-c3cnn(C)c3)c2N)ccc1OC
InChIInChI=1S/C22H28N4O4S/c1-5-30-21-11-15(9-10-20(21)29-3)19(14-31(4,27)28)25-18-8-6-7-17(22(18)23)16-12-24-26(2)13-16/h6-13,19,25H,5,14,23H2,1-4H3/t19-/m1/s1
InChIKeyCZIFDOASLBUYOQ-LJQANCHMSA-N
XLogP3.27
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 138734132
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
5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
CID 138710090
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
3-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-(2-propan-2-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138710064
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
[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

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine?
The IUPAC name of 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine (CID 138735204) is 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine?
The canonical SMILES for 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine is CCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(-c3cnn(C)c3)c2N)ccc1OC.
What is the InChIKey of 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine?
The InChIKey is CZIFDOASLBUYOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-5-30-21-11-15(9-10-20(21)29-3)19(14-31(4,27)28)25-18-8-6-7-17(22(18)23)16-12-24-26(2)13-16/h6-13,19,25H,5,14,23H2,1-4H3/t19-/m1/s1.
What are the key properties of 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine?
1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine has a molecular weight of 444.56 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 138735204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).