(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide

C20H20N4O4S2 — CID 110198624

IUPAC(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H20N4O4S2/c25-20(21-13-9-10-13)17-11-15(28-14-5-2-1-3-6-14)12-24(17)30(26,27)18-8-4-7-16-19(18)23-29-22-16/h1-8,13,15,17H,9-12H2,(H,21,25)/t15-,17-/m0/s1
InChIKeyLXRUTYNRQUPUFH-RDJZCZTQSA-N
MW444.54 g/mol
LogP2.18
Rot. Bonds6

About (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198624) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198624
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C20H20N4O4S2/c25-20(21-13-9-10-13)17-11-15(28-14-5-2-1-3-6-14)12-24(17)30(26,27)18-8-4-7-16-19(18)23-29-22-16/h1-8,13,15,17H,9-12H2,(H,21,25)/t15-,17-/m0/s1
InChIKeyLXRUTYNRQUPUFH-RDJZCZTQSA-N
XLogP2.18
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199053
(2R,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110197026
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 4071729
2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 29133699
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
(2S,4S)-N-cyclopropyl-4-phenoxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxamide
CID 110198586
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
(2S,4S)-1-(2-cyclohexylacetyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198582

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide (CID 110198624) is (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide is O=C(NC1CC1)[C@@H]1C[C@H](Oc2ccccc2)CN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is LXRUTYNRQUPUFH-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c25-20(21-13-9-10-13)17-11-15(28-14-5-2-1-3-6-14)12-24(17)30(26,27)18-8-4-7-16-19(18)23-29-22-16/h1-8,13,15,17H,9-12H2,(H,21,25)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).