6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid

C22H28N4O5S — CID 175179230

IUPAC6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
SMILESCc1cccc(N(Cc2ccc(C(=O)O)cn2)S(=O)(=O)N2CCN(C3COC3)[C@@H](C)C2)c1
InChIInChI=1S/C22H28N4O5S/c1-16-4-3-5-20(10-16)26(13-19-7-6-18(11-23-19)22(27)28)32(29,30)24-8-9-25(17(2)12-24)21-14-31-15-21/h3-7,10-11,17,21H,8-9,12-15H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyZZCRBSURDSDNQP-KRWDZBQOSA-N
MW460.56 g/mol
LogP1.74
Rot. Bonds7

About 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid

6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid (PubChem CID 175179230) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
PubChem CID175179230
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
SMILESCc1cccc(N(Cc2ccc(C(=O)O)cn2)S(=O)(=O)N2CCN(C3COC3)[C@@H](C)C2)c1
InChIInChI=1S/C22H28N4O5S/c1-16-4-3-5-20(10-16)26(13-19-7-6-18(11-23-19)22(27)28)32(29,30)24-8-9-25(17(2)12-24)21-14-31-15-21/h3-7,10-11,17,21H,8-9,12-15H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyZZCRBSURDSDNQP-KRWDZBQOSA-N
XLogP1.74
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 157393158
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508121
(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508745
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179247
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
CID 126545778
(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
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
6-(N-ethyl-3-methylanilino)pyridine-3-carboxylic acid
CID 61101859
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
CID 126506125
N-(3-chlorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-3,4-dimethylpiperazine-1-sulfonamide
CID 126508346
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid (CID 175179230) is 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid is Cc1cccc(N(Cc2ccc(C(=O)O)cn2)S(=O)(=O)N2CCN(C3COC3)[C@@H](C)C2)c1.
What is the InChIKey of 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
The InChIKey is ZZCRBSURDSDNQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-16-4-3-5-20(10-16)26(13-19-7-6-18(11-23-19)22(27)28)32(29,30)24-8-9-25(17(2)12-24)21-14-31-15-21/h3-7,10-11,17,21H,8-9,12-15H2,1-2H3,(H,27,28)/t17-/m0/s1.
What are the key properties of 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid has a molecular weight of 460.56 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-N-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175179230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).