4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide

C21H22N4O3S2 — CID 99875343

IUPAC4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCN(c4nccs4)C3)cc2)c1
InChIInChI=1S/C21H22N4O3S2/c1-15-3-2-4-19(13-15)30(27,28)24-17-7-5-16(6-8-17)20(26)23-18-9-11-25(14-18)21-22-10-12-29-21/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyGBCVLYRNTVJDJA-GOSISDBHSA-N
MW442.57 g/mol
LogP3.26
Rot. Bonds6

About 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide

4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide (PubChem CID 99875343) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
PubChem CID99875343
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCN(c4nccs4)C3)cc2)c1
InChIInChI=1S/C21H22N4O3S2/c1-15-3-2-4-19(13-15)30(27,28)24-17-7-5-16(6-8-17)20(26)23-18-9-11-25(14-18)21-22-10-12-29-21/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeyGBCVLYRNTVJDJA-GOSISDBHSA-N
XLogP3.26
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144583
1-[(3-methylphenyl)sulfonylamino]-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]cyclohexane-1-carboxamide
CID 90597267
3,4-dimethoxy-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144613
4-propan-2-yloxy-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 99875296
3-methyl-N-[[1-(1,3-thiazol-2-yl)piperidin-3-yl]methyl]benzenesulfonamide
CID 90621892
4-(benzenesulfonamido)-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 55705458
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]-4-[(3-methylphenyl)sulfonylamino]benzamide
CID 90595351
4-(benzenesulfonamido)-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46482229
4-phenyl-N-[1-(1,3-thiazol-2-yl)piperidin-4-yl]benzamide
CID 90597412
N-cyclopentyl-4-[[4-(3-methylphenyl)phenyl]sulfonylamino]benzamide
CID 46386260
3-(4-fluorophenoxy)-N-[1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 121144700
1-phenyl-3-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]urea
CID 99875460

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide (CID 99875343) is 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide is Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H]3CCN(c4nccs4)C3)cc2)c1.
What is the InChIKey of 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide?
The InChIKey is GBCVLYRNTVJDJA-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-15-3-2-4-19(13-15)30(27,28)24-17-7-5-16(6-8-17)20(26)23-18-9-11-25(14-18)21-22-10-12-29-21/h2-8,10,12-13,18,24H,9,11,14H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide?
4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide has a molecular weight of 442.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)sulfonylamino]-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99875343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).