N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide

C21H36N4O3S — CID 59231158

IUPACN-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)CC1
InChIInChI=1S/C21H36N4O3S/c1-15(2)29(26,27)24-19-7-5-18(6-8-19)11-22-20-9-10-21(23-12-20)25-13-16(3)28-17(4)14-25/h9-10,12,15-19,22,24H,5-8,11,13-14H2,1-4H3/t16-,17+,18?,19?
InChIKeyWDVXUAJVEGGODQ-LPOKXYRGSA-N
MW424.61 g/mol
LogP2.99
Rot. Bonds7

About N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide

N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 59231158) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID59231158
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC NameN-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)CC1
InChIInChI=1S/C21H36N4O3S/c1-15(2)29(26,27)24-19-7-5-18(6-8-19)11-22-20-9-10-21(23-12-20)25-13-16(3)28-17(4)14-25/h9-10,12,15-19,22,24H,5-8,11,13-14H2,1-4H3/t16-,17+,18?,19?
InChIKeyWDVXUAJVEGGODQ-LPOKXYRGSA-N
XLogP2.99
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide (CID 59231158) is N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC1CCC(CNc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)CC1.
What is the InChIKey of N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is WDVXUAJVEGGODQ-LPOKXYRGSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-15(2)29(26,27)24-19-7-5-18(6-8-19)11-22-20-9-10-21(23-12-20)25-13-16(3)28-17(4)14-25/h9-10,12,15-19,22,24H,5-8,11,13-14H2,1-4H3/t16-,17+,18?,19?.
What are the key properties of N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide?
N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 424.61 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]amino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 59231158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).