(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine

C19H33N3O3S — CID 72931510

IUPAC(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine
SMILESCOc1cc(C)c(CN2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)cc1C
InChIInChI=1S/C19H33N3O3S/c1-13(2)17-11-22(12-18(17)20-26(23,24)21(5)6)10-16-8-15(4)19(25-7)9-14(16)3/h8-9,13,17-18,20H,10-12H2,1-7H3/t17-,18+/m0/s1
InChIKeyUEHKJEPDDZSKCY-ZWKOTPCHSA-N
MW383.56 g/mol
LogP2.16
Rot. Bonds7

About (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine

(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine (PubChem CID 72931510) has the molecular formula C19H33N3O3S and a molecular weight of 383.56 g/mol. Its IUPAC name is (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine
PubChem CID72931510
Molecular FormulaC19H33N3O3S
Molecular Weight383.56 g/mol
Exact Mass383.22
IUPAC Name(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine
SMILESCOc1cc(C)c(CN2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)cc1C
InChIInChI=1S/C19H33N3O3S/c1-13(2)17-11-22(12-18(17)20-26(23,24)21(5)6)10-16-8-15(4)19(25-7)9-14(16)3/h8-9,13,17-18,20H,10-12H2,1-7H3/t17-,18+/m0/s1
InChIKeyUEHKJEPDDZSKCY-ZWKOTPCHSA-N
XLogP2.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine with MolForge

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Related Compounds

(3S,4R)-3-(dimethylsulfamoylamino)-1-(2-phenylethyl)-4-propan-2-ylpyrrolidine
CID 72891795
1-[(dimethylsulfamoylamino)methyl]-4-methoxy-2,5-dimethylbenzene
CID 110780838
(3S,3aS,6aR)-5-[(4-methoxy-2,5-dimethylphenyl)methyl]-N,N-dimethyl-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-3-amine
CID 154817638
1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-methylpiperidine
CID 2846019
4-[3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-2-methoxypyridine
CID 156606755
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-N-methylpropan-2-amine
CID 117044002
methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-3-yl]propanoate
CID 29152443
(3S,4R)-1-[2-(2-chlorophenyl)acetyl]-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine
CID 72890177
methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxylate
CID 42275491
(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
CID 72931699
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 164690165

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine?
The IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine (CID 72931510) is (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine is COc1cc(C)c(CN2C[C@@H](NS(=O)(=O)N(C)C)[C@H](C(C)C)C2)cc1C.
What is the InChIKey of (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine?
The InChIKey is UEHKJEPDDZSKCY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H33N3O3S/c1-13(2)17-11-22(12-18(17)20-26(23,24)21(5)6)10-16-8-15(4)19(25-7)9-14(16)3/h8-9,13,17-18,20H,10-12H2,1-7H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine?
(3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine has a molecular weight of 383.56 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(dimethylsulfamoylamino)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-propan-2-ylpyrrolidine is sourced from PubChem (CID 72931510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).