(3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide

C18H30N4O3S — CID 72905741

IUPAC(3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)[C@@H]1CN(C(=O)NCCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C18H30N4O3S/c1-14(2)16-12-22(13-17(16)20-26(24,25)21(3)4)18(23)19-11-10-15-8-6-5-7-9-15/h5-9,14,16-17,20H,10-13H2,1-4H3,(H,19,23)/t16-,17+/m0/s1
InChIKeyCQIISUOBEOZBGN-DLBZAZTESA-N
MW382.53 g/mol
LogP1.29
Rot. Bonds7

About (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide

(3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 72905741) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID72905741
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name(3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide
SMILESCC(C)[C@@H]1CN(C(=O)NCCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C18H30N4O3S/c1-14(2)16-12-22(13-17(16)20-26(24,25)21(3)4)18(23)19-11-10-15-8-6-5-7-9-15/h5-9,14,16-17,20H,10-13H2,1-4H3,(H,19,23)/t16-,17+/m0/s1
InChIKeyCQIISUOBEOZBGN-DLBZAZTESA-N
XLogP1.29
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide (CID 72905741) is (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide is CC(C)[C@@H]1CN(C(=O)NCCc2ccccc2)C[C@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is CQIISUOBEOZBGN-DLBZAZTESA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-14(2)16-12-22(13-17(16)20-26(24,25)21(3)4)18(23)19-11-10-15-8-6-5-7-9-15/h5-9,14,16-17,20H,10-13H2,1-4H3,(H,19,23)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide?
(3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(dimethylsulfamoylamino)-N-(2-phenylethyl)-4-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 72905741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).