N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

C22H27F3N2O4S — CID 123995478

IUPACN-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(CN2CCC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)ccc1OC(C)C
InChIInChI=1S/C22H27F3N2O4S/c1-15(2)31-20-8-7-16(11-21(20)30-3)13-27-10-9-18(14-27)26-32(28,29)19-6-4-5-17(12-19)22(23,24)25/h4-8,11-12,15,18,26H,9-10,13-14H2,1-3H3
InChIKeyBTHZLDSPTSAMHV-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.05
Rot. Bonds8

About N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 123995478) has the molecular formula C22H27F3N2O4S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID123995478
Molecular FormulaC22H27F3N2O4S
Molecular Weight472.53 g/mol
Exact Mass472.16
IUPAC NameN-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(CN2CCC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)ccc1OC(C)C
InChIInChI=1S/C22H27F3N2O4S/c1-15(2)31-20-8-7-16(11-21(20)30-3)13-27-10-9-18(14-27)26-32(28,29)19-6-4-5-17(12-19)22(23,24)25/h4-8,11-12,15,18,26H,9-10,13-14H2,1-3H3
InChIKeyBTHZLDSPTSAMHV-UHFFFAOYSA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 118521616
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-[(3R)-1-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130224647
N-[(3R)-1-[[4-(4-methylphenyl)phenyl]methyl]pyrrolidin-3-yl]-3-(trifluoromethoxy)benzenesulfonamide
CID 130211571
N-[1-[(2,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-methylbenzenesulfonamide
CID 6736919
(3R)-1-[[4-(2-methoxyphenyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 160934077
N-[1-(3-methoxyphenyl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 67407391
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methylpyrrolidin-3-amine
CID 115299969
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]benzenesulfonamide
CID 95708462
3-N-(1-benzylpyrrolidin-3-yl)benzene-1,3-disulfonamide
CID 55512031

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 123995478) is N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is COc1cc(CN2CCC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)C2)ccc1OC(C)C.
What is the InChIKey of N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BTHZLDSPTSAMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O4S/c1-15(2)31-20-8-7-16(11-21(20)30-3)13-27-10-9-18(14-27)26-32(28,29)19-6-4-5-17(12-19)22(23,24)25/h4-8,11-12,15,18,26H,9-10,13-14H2,1-3H3.
What are the key properties of N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 472.53 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 123995478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).