(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide

C22H28N4O3S — CID 152980646

IUPAC(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)N(C(N)=NS(C)(=O)=O)CC1=O
InChIInChI=1S/C22H28N4O3S/c1-16(2)25-14-19(26(15-20(25)27)22(23)24-30(3,28)29)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,14-15H2,1-3H3,(H2,23,24)/t19-/m1/s1
InChIKeyUUHNDGJZDAVNBU-LJQANCHMSA-N
MW428.56 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide

(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide (PubChem CID 152980646) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
PubChem CID152980646
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide
SMILESCC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)N(C(N)=NS(C)(=O)=O)CC1=O
InChIInChI=1S/C22H28N4O3S/c1-16(2)25-14-19(26(15-20(25)27)22(23)24-30(3,28)29)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,14-15H2,1-3H3,(H2,23,24)/t19-/m1/s1
InChIKeyUUHNDGJZDAVNBU-LJQANCHMSA-N
XLogP2.01
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carboximidate
CID 129095959
(5S)-5-benzhydryl-4-isocyano-1-propan-2-ylpiperazin-2-one
CID 140875568
(2S)-2-benzhydryl-5-oxo-4-propan-2-ylpiperazine-1-carbonitrile
CID 129079872
4-benzhydryl-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 77298139
(4S)-4-benzhydryl-9-hydroxy-7-methyl-2-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidine-1,6,8-trione
CID 129096699
(3S)-2-[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 129414568
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
4-(1-phenylethyl)-1-propan-2-ylimidazolidin-2-one
CID 176750424
1-benzhydryl-5-oxopyrrolidine-3-sulfonamide
CID 168718070
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-1-(1-phenylethyl)pyrrolidin-2-one
CID 119434412
4-(4,5-diphenyl-1H-imidazol-2-yl)-1-propan-2-ylpyrrolidin-2-one
CID 45232139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide?
The IUPAC name of (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide (CID 152980646) is (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide is CC(C)N1C[C@H](C(c2ccccc2)c2ccccc2)N(C(N)=NS(C)(=O)=O)CC1=O.
What is the InChIKey of (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide?
The InChIKey is UUHNDGJZDAVNBU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-16(2)25-14-19(26(15-20(25)27)22(23)24-30(3,28)29)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16,19,21H,14-15H2,1-3H3,(H2,23,24)/t19-/m1/s1.
What are the key properties of (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide?
(2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide has a molecular weight of 428.56 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzhydryl-N'-methylsulfonyl-5-oxo-4-propan-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 152980646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).