1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole

C15H28N6O3S — CID 164640416

IUPAC1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole
SMILESCC(C)[C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C15H28N6O3S/c1-12(2)13-8-20(9-14(13)18-25(23,24)19(3)4)15(22)6-5-7-21-11-16-10-17-21/h10-14,18H,5-9H2,1-4H3/t13-,14+/m1/s1
InChIKeyAVTIFSDRQLYQPH-KGLIPLIRSA-N
MW372.50 g/mol
LogP-0.06
Rot. Bonds8

About 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole

1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole (PubChem CID 164640416) has the molecular formula C15H28N6O3S and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole
PubChem CID164640416
Molecular FormulaC15H28N6O3S
Molecular Weight372.50 g/mol
Exact Mass372.19
IUPAC Name1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole
SMILESCC(C)[C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1NS(=O)(=O)N(C)C
InChIInChI=1S/C15H28N6O3S/c1-12(2)13-8-20(9-14(13)18-25(23,24)19(3)4)15(22)6-5-7-21-11-16-10-17-21/h10-14,18H,5-9H2,1-4H3/t13-,14+/m1/s1
InChIKeyAVTIFSDRQLYQPH-KGLIPLIRSA-N
XLogP-0.06
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole?
The IUPAC name of 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole (CID 164640416) is 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole is CC(C)[C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1NS(=O)(=O)N(C)C.
What is the InChIKey of 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole?
The InChIKey is AVTIFSDRQLYQPH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H28N6O3S/c1-12(2)13-8-20(9-14(13)18-25(23,24)19(3)4)15(22)6-5-7-21-11-16-10-17-21/h10-14,18H,5-9H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole?
1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole has a molecular weight of 372.50 g/mol, XLogP of -0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole is sourced from PubChem (CID 164640416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).