3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine

C23H30N2O5S — CID 139305756

IUPAC3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(C3=CCOCC3)c2N)ccc1OC
InChIInChI=1S/C23H30N2O5S/c1-4-30-22-14-17(8-9-21(22)28-2)20(15-31(3,26)27)25-19-7-5-6-18(23(19)24)16-10-12-29-13-11-16/h5-10,14,20,25H,4,11-13,15,24H2,1-3H3/t20-/m1/s1
InChIKeyUQIWCXDPSUGUFX-HXUWFJFHSA-N
MW446.57 g/mol
LogP3.68
Rot. Bonds9

About 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine

3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine (PubChem CID 139305756) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
PubChem CID139305756
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(C3=CCOCC3)c2N)ccc1OC
InChIInChI=1S/C23H30N2O5S/c1-4-30-22-14-17(8-9-21(22)28-2)20(15-31(3,26)27)25-19-7-5-6-18(23(19)24)16-10-12-29-13-11-16/h5-10,14,20,25H,4,11-13,15,24H2,1-3H3/t20-/m1/s1
InChIKeyUQIWCXDPSUGUFX-HXUWFJFHSA-N
XLogP3.68
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 138735204
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
N-(1,3-dioxo-2-benzofuran-4-yl)acetamide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;sulfane
CID 167693415
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
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
The IUPAC name of 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine (CID 139305756) is 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
The canonical SMILES for 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine is CCOc1cc([C@@H](CS(C)(=O)=O)Nc2cccc(C3=CCOCC3)c2N)ccc1OC.
What is the InChIKey of 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
The InChIKey is UQIWCXDPSUGUFX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-4-30-22-14-17(8-9-21(22)28-2)20(15-31(3,26)27)25-19-7-5-6-18(23(19)24)16-10-12-29-13-11-16/h5-10,14,20,25H,4,11-13,15,24H2,1-3H3/t20-/m1/s1.
What are the key properties of 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine?
3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine has a molecular weight of 446.57 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine is sourced from PubChem (CID 139305756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).