2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

C27H33N5O3S — CID 91049319

IUPAC2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(NCC4CC4)cc3)CC2)ccc1NCC1CC1
InChIInChI=1S/C27H33N5O3S/c28-16-23-15-22(5-10-27(23)30-18-21-3-4-21)19-35-31-25-11-13-32(14-12-25)36(33,34)26-8-6-24(7-9-26)29-17-20-1-2-20/h5-11,15,20-21,29-31H,1-4,12-14,17-19H2
InChIKeyQOFDGXRASKIFET-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.20
Rot. Bonds12

About 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile

2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (PubChem CID 91049319) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
PubChem CID91049319
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC Name2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile
SMILESN#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(NCC4CC4)cc3)CC2)ccc1NCC1CC1
InChIInChI=1S/C27H33N5O3S/c28-16-23-15-22(5-10-27(23)30-18-21-3-4-21)19-35-31-25-11-13-32(14-12-25)36(33,34)26-8-6-24(7-9-26)29-17-20-1-2-20/h5-11,15,20-21,29-31H,1-4,12-14,17-19H2
InChIKeyQOFDGXRASKIFET-UHFFFAOYSA-N
XLogP4.20
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]phenyl]acetamide
CID 90726764
2-(cyclopropylmethylamino)-5-[[[1-[4-[cyclopropyl(methyl)amino]phenyl]sulfonylpiperidin-4-ylidene]amino]oxymethyl]benzonitrile
CID 87663068
2-[4-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]anilino]ethanol
CID 91380108
2-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-5-chlorobenzonitrile
CID 133286018
methyl N-[6-[[4-[(3-cyano-4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-1H-benzimidazol-2-yl]carbamate
CID 91253121
1-(4-butylphenyl)sulfonyl-N-(pyridin-2-ylmethoxy)-3,6-dihydro-2H-pyridin-4-amine
CID 90786156
N-cyclopropyl-5-[[4-[[3-(trifluoromethyl)phenyl]methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pyridin-2-amine
CID 91176266
4-acetyl-2-[(1-methylsulfonylpiperidin-4-yl)methylamino]benzonitrile
CID 133466576
1-(4-fluorophenyl)-5-[[[1-[4-(trifluoromethoxy)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]pyridin-2-one
CID 91476706
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
2-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 133374221
5-amino-2-(cyclopentylmethylamino)benzonitrile
CID 61296175

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The IUPAC name of 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile (CID 91049319) is 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile.
What is the SMILES notation for 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The canonical SMILES for 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is N#Cc1cc(CONC2=CCN(S(=O)(=O)c3ccc(NCC4CC4)cc3)CC2)ccc1NCC1CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
The InChIKey is QOFDGXRASKIFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c28-16-23-15-22(5-10-27(23)30-18-21-3-4-21)19-35-31-25-11-13-32(14-12-25)36(33,34)26-8-6-24(7-9-26)29-17-20-1-2-20/h5-11,15,20-21,29-31H,1-4,12-14,17-19H2.
What are the key properties of 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile?
2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile has a molecular weight of 507.66 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-5-[[[1-[4-(cyclopropylmethylamino)phenyl]sulfonyl-3,6-dihydro-2H-pyridin-4-yl]amino]oxymethyl]benzonitrile is sourced from PubChem (CID 91049319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).