5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine

C20H27N3O4S — CID 138710090

IUPAC5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2ncc(C3CC3)cc2N)ccc1OC
InChIInChI=1S/C20H27N3O4S/c1-4-27-19-10-14(7-8-18(19)26-2)17(12-28(3,24)25)23-20-16(21)9-15(11-22-20)13-5-6-13/h7-11,13,17H,4-6,12,21H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyKRHGZJTUSBIYKP-QGZVFWFLSA-N
MW405.52 g/mol
LogP3.15
Rot. Bonds9

About 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine

5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine (PubChem CID 138710090) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
PubChem CID138710090
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine
SMILESCCOc1cc([C@@H](CS(C)(=O)=O)Nc2ncc(C3CC3)cc2N)ccc1OC
InChIInChI=1S/C20H27N3O4S/c1-4-27-19-10-14(7-8-18(19)26-2)17(12-28(3,24)25)23-20-16(21)9-15(11-22-20)13-5-6-13/h7-11,13,17H,4-6,12,21H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyKRHGZJTUSBIYKP-QGZVFWFLSA-N
XLogP3.15
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(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-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
3-(3,6-dihydro-2H-pyran-4-yl)-1-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]benzene-1,2-diamine
CID 139305756
(2S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
CID 140797808
(2R)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2,5-dihydrothiophene
CID 140797805

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine?
The IUPAC name of 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine (CID 138710090) is 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine.
What is the SMILES notation for 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine?
The canonical SMILES for 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine is CCOc1cc([C@@H](CS(C)(=O)=O)Nc2ncc(C3CC3)cc2N)ccc1OC.
What is the InChIKey of 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine?
The InChIKey is KRHGZJTUSBIYKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-27-19-10-14(7-8-18(19)26-2)17(12-28(3,24)25)23-20-16(21)9-15(11-22-20)13-5-6-13/h7-11,13,17H,4-6,12,21H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine?
5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine has a molecular weight of 405.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]pyridine-2,3-diamine is sourced from PubChem (CID 138710090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).