(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide

C23H29N3OS — CID 126665925

IUPAC(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)NC(CCC1CC1)(c1ccc(C#N)cc1)c1cccc(N)c1
InChIInChI=1S/C23H29N3OS/c1-22(2,3)28(27)26-23(14-13-17-7-8-17,20-5-4-6-21(25)15-20)19-11-9-18(16-24)10-12-19/h4-6,9-12,15,17,26H,7-8,13-14,25H2,1-3H3/t23?,28-/m1/s1
InChIKeyCKXAYRKBXUDIMV-GBAZGAGXSA-N
MW395.57 g/mol
LogP4.63
Rot. Bonds7

About (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide

(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (PubChem CID 126665925) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
PubChem CID126665925
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)NC(CCC1CC1)(c1ccc(C#N)cc1)c1cccc(N)c1
InChIInChI=1S/C23H29N3OS/c1-22(2,3)28(27)26-23(14-13-17-7-8-17,20-5-4-6-21(25)15-20)19-11-9-18(16-24)10-12-19/h4-6,9-12,15,17,26H,7-8,13-14,25H2,1-3H3/t23?,28-/m1/s1
InChIKeyCKXAYRKBXUDIMV-GBAZGAGXSA-N
XLogP4.63
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 118355878
N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 118356042
[3-[5-[[3-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355906
(2R,4R)-2-[2-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluoroanilino]-2-oxoethyl]-4-hydroxy-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 166835409
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-aminophenyl)-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-1-N-(4-aminophenyl)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;molecular hydrogen;hydrochloride
CID 158216064
[(3R)-5-[[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]carbamoyl]-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] methanesulfonate
CID 170692413
(2R,4R)-2-N-[5-[1-(tert-butylsulfinylamino)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 146383520
4-[1-amino-1-(3-amino-4-methylphenyl)-3-cyclopropylpropyl]benzonitrile
CID 144917202
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-naphthalen-1-ylpyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-nitrophenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 161476871
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-2-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide;(2R,4R)-N-[5-[1-[[(R)-tert-butylsulfinyl]amino]-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxypyrrolidine-2-carboxamide;1-isocyanato-4-methylbenzene;hydrochloride
CID 161146044
4-[(3-aminophenyl)sulfinylmethyl]benzonitrile
CID 81180375
1-(3-aminophenyl)-1-piperidin-4-ylethanol
CID 115032215

Frequently Asked Questions

What is the IUPAC name of (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (CID 126665925) is (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)NC(CCC1CC1)(c1ccc(C#N)cc1)c1cccc(N)c1.
What is the InChIKey of (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CKXAYRKBXUDIMV-GBAZGAGXSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-22(2,3)28(27)26-23(14-13-17-7-8-17,20-5-4-6-21(25)15-20)19-11-9-18(16-24)10-12-19/h4-6,9-12,15,17,26H,7-8,13-14,25H2,1-3H3/t23?,28-/m1/s1.
What are the key properties of (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 395.57 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 126665925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).