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

C23H29N3OS — CID 118356042

IUPACN-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCC(c1cccc(N)c1)(c1cccc(C#N)c1)C1CC1
InChIInChI=1S/C23H29N3OS/c1-22(2,3)28(27)26-13-12-23(18-10-11-18,20-8-5-9-21(25)15-20)19-7-4-6-17(14-19)16-24/h4-9,14-15,18,26H,10-13,25H2,1-3H3
InChIKeyUQEAUGFSPUATAY-UHFFFAOYSA-N
MW395.57 g/mol
LogP4.28
Rot. Bonds7

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

N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (PubChem CID 118356042) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
PubChem CID118356042
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC NameN-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NCCC(c1cccc(N)c1)(c1cccc(C#N)c1)C1CC1
InChIInChI=1S/C23H29N3OS/c1-22(2,3)28(27)26-13-12-23(18-10-11-18,20-8-5-9-21(25)15-20)19-7-4-6-17(14-19)16-24/h4-9,14-15,18,26H,10-13,25H2,1-3H3
InChIKeyUQEAUGFSPUATAY-UHFFFAOYSA-N
XLogP4.28
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 ≤ 54.28
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

(R)-N-[1-(3-aminophenyl)-1-(4-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 126665925
N-[(1R)-1-(3-amino-4-fluorophenyl)-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide
CID 118355878
1-(3-aminophenyl)-1-piperidin-4-ylethanol
CID 115032215
3-(2-methoxypropan-2-yl)benzonitrile
CID 89355982
N-(1-amino-2-cyclopropylpropan-2-yl)-3-cyanobenzamide
CID 113283477
3-[(5-amino-2-methylphenyl)sulfonylmethyl]benzonitrile
CID 81190191
3-(1-hydroxy-1-pyrrolidin-2-ylethyl)benzonitrile
CID 115481382
3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-[cyclopropyl(difluoro)methyl]aniline
CID 83855657
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide (CID 118356042) is N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NCCC(c1cccc(N)c1)(c1cccc(C#N)c1)C1CC1.
What is the InChIKey of N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UQEAUGFSPUATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-22(2,3)28(27)26-13-12-23(18-10-11-18,20-8-5-9-21(25)15-20)19-7-4-6-17(14-19)16-24/h4-9,14-15,18,26H,10-13,25H2,1-3H3.
What are the key properties of N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide?
N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide has a molecular weight of 395.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminophenyl)-3-(3-cyanophenyl)-3-cyclopropylpropyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118356042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).