(3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine

C14H18F2N2O3S — CID 72876025

IUPAC(3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
SMILESN[C@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@@H]1C1CC1
InChIInChI=1S/C14H18F2N2O3S/c15-14(16)21-10-3-5-11(6-4-10)22(19,20)18-7-12(9-1-2-9)13(17)8-18/h3-6,9,12-14H,1-2,7-8,17H2/t12-,13+/m1/s1
InChIKeyYNRWLYZDEHZEAW-OLZOCXBDSA-N
MW332.37 g/mol
LogP1.65
Rot. Bonds5

About (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine

(3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine (PubChem CID 72876025) has the molecular formula C14H18F2N2O3S and a molecular weight of 332.37 g/mol. Its IUPAC name is (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
PubChem CID72876025
Molecular FormulaC14H18F2N2O3S
Molecular Weight332.37 g/mol
Exact Mass332.10
IUPAC Name(3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine
SMILESN[C@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@@H]1C1CC1
InChIInChI=1S/C14H18F2N2O3S/c15-14(16)21-10-3-5-11(6-4-10)22(19,20)18-7-12(9-1-2-9)13(17)8-18/h3-6,9,12-14H,1-2,7-8,17H2/t12-,13+/m1/s1
InChIKeyYNRWLYZDEHZEAW-OLZOCXBDSA-N
XLogP1.65
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US9670210, Example 30 Trans-2-phenyl-N-[(1-{[4-(trifluoromethoxy)phenyl]sulfonyl}azetidin-3-yl)methyl]cyclopropanamine
CID 118290811
(3S*,4R*)-1-{[4-(difluoromethoxy)phenyl]sulfonyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine
CID 70722908
8-[4-(difluoromethoxy)phenyl]sulfonyl-N-(oxan-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 168996203
3-fluoro-N-((1-isopropylpiperidin-4-yl)methyl)-4-methoxybenzenesulfonamide
CID 16887541
(3S*,4R*)-4-isopropyl-1-[(3-methoxyphenyl)sulfonyl]-N,N-dimethyl-3-pyrrolidinamine
CID 72875035
N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 72876554
N-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-5-fluoro-2-methoxy-1-benzenesulfonamide
CID 91922811
4-methoxy-N-(5,5,5-trifluoro-4-methylpentyl)benzenesulfonamide
CID 162409118
N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methoxybenzene-1-sulfonamide
CID 16887704
N-((1-methylpiperidin-4-yl)methyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 45558342
4-methoxy-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 51121180
2-[(3-Fluoro-4-methoxyphenyl)sulfonyl]-2,8-diazaspiro[4.5]decane
CID 56710511

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine (CID 72876025) is (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine is N[C@H]1CN(S(=O)(=O)c2ccc(OC(F)F)cc2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine?
The InChIKey is YNRWLYZDEHZEAW-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18F2N2O3S/c15-14(16)21-10-3-5-11(6-4-10)22(19,20)18-7-12(9-1-2-9)13(17)8-18/h3-6,9,12-14H,1-2,7-8,17H2/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine?
(3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine has a molecular weight of 332.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclopropyl-1-[4-(difluoromethoxy)phenyl]sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 72876025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).