(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C20H27N5O4S — CID 92620230

IUPAC(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCC(=O)NCc1ccc([C@H]2CN(S(=O)(=O)c3cnn(C)c3)C[C@@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C20H27N5O4S/c1-14(26)21-9-15-5-7-16(8-6-15)18-12-25(13-19(18)20(27)23(2)3)30(28,29)17-10-22-24(4)11-17/h5-8,10-11,18-19H,9,12-13H2,1-4H3,(H,21,26)/t18-,19+/m1/s1
InChIKeyPVNUXRZGWDPNJA-MOPGFXCFSA-N
MW433.53 g/mol
LogP0.55
Rot. Bonds6

About (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide

(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 92620230) has the molecular formula C20H27N5O4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID92620230
Molecular FormulaC20H27N5O4S
Molecular Weight433.53 g/mol
Exact Mass433.18
IUPAC Name(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCC(=O)NCc1ccc([C@H]2CN(S(=O)(=O)c3cnn(C)c3)C[C@@H]2C(=O)N(C)C)cc1
InChIInChI=1S/C20H27N5O4S/c1-14(26)21-9-15-5-7-16(8-6-15)18-12-25(13-19(18)20(27)23(2)3)30(28,29)17-10-22-24(4)11-17/h5-8,10-11,18-19H,9,12-13H2,1-4H3,(H,21,26)/t18-,19+/m1/s1
InChIKeyPVNUXRZGWDPNJA-MOPGFXCFSA-N
XLogP0.55
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 92620230) is (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide is CC(=O)NCc1ccc([C@H]2CN(S(=O)(=O)c3cnn(C)c3)C[C@@H]2C(=O)N(C)C)cc1.
What is the InChIKey of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is PVNUXRZGWDPNJA-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H27N5O4S/c1-14(26)21-9-15-5-7-16(8-6-15)18-12-25(13-19(18)20(27)23(2)3)30(28,29)17-10-22-24(4)11-17/h5-8,10-11,18-19H,9,12-13H2,1-4H3,(H,21,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(acetamidomethyl)phenyl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 92620230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).