(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide

C22H30N6O4S — CID 126508745

IUPAC(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESCc1cccc(N(Cc2ccc(C(=O)NN)cn2)S(=O)(=O)N2CCN(C3COC3)[C@H](C)C2)c1
InChIInChI=1S/C22H30N6O4S/c1-16-4-3-5-20(10-16)28(13-19-7-6-18(11-24-19)22(29)25-23)33(30,31)26-8-9-27(17(2)12-26)21-14-32-15-21/h3-7,10-11,17,21H,8-9,12-15,23H2,1-2H3,(H,25,29)/t17-/m1/s1
InChIKeyWRWGULNQDAXMTR-QGZVFWFLSA-N
MW474.59 g/mol
LogP0.65
Rot. Bonds7

About (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide

(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (PubChem CID 126508745) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
PubChem CID126508745
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC Name(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
SMILESCc1cccc(N(Cc2ccc(C(=O)NN)cn2)S(=O)(=O)N2CCN(C3COC3)[C@H](C)C2)c1
InChIInChI=1S/C22H30N6O4S/c1-16-4-3-5-20(10-16)28(13-19-7-6-18(11-24-19)22(29)25-23)33(30,31)26-8-9-27(17(2)12-26)21-14-32-15-21/h3-7,10-11,17,21H,8-9,12-15,23H2,1-2H3,(H,25,29)/t17-/m1/s1
InChIKeyWRWGULNQDAXMTR-QGZVFWFLSA-N
XLogP0.65
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508121
6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179230
(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 157393158
(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 157321515
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179247
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
CID 126506125
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-sulfonamide
CID 126509045
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-phenylmorpholine-4-carboxamide
CID 134584348
N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dimethylpiperazine-1-sulfonamide
CID 126508346

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The IUPAC name of (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide (CID 126508745) is (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The canonical SMILES for (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is Cc1cccc(N(Cc2ccc(C(=O)NN)cn2)S(=O)(=O)N2CCN(C3COC3)[C@H](C)C2)c1.
What is the InChIKey of (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
The InChIKey is WRWGULNQDAXMTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-16-4-3-5-20(10-16)28(13-19-7-6-18(11-24-19)22(29)25-23)33(30,31)26-8-9-27(17(2)12-26)21-14-32-15-21/h3-7,10-11,17,21H,8-9,12-15,23H2,1-2H3,(H,25,29)/t17-/m1/s1.
What are the key properties of (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide?
(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide has a molecular weight of 474.59 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide is sourced from PubChem (CID 126508745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).