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

C19H19N5O4S2 — CID 110199053

IUPAC(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H19N5O4S2/c25-19(21-12-6-7-12)16-9-14(28-13-3-2-8-20-10-13)11-24(16)30(26,27)17-5-1-4-15-18(17)23-29-22-15/h1-5,8,10,12,14,16H,6-7,9,11H2,(H,21,25)/t14-,16-/m0/s1
InChIKeyMHWLYQQJYWNIOS-HOCLYGCPSA-N
MW445.53 g/mol
LogP1.58
Rot. Bonds6

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

(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110199053) has the molecular formula C19H19N5O4S2 and a molecular weight of 445.53 g/mol. Its IUPAC name is (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110199053
Molecular FormulaC19H19N5O4S2
Molecular Weight445.53 g/mol
Exact Mass445.09
IUPAC Name(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESO=C(NC1CC1)[C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H19N5O4S2/c25-19(21-12-6-7-12)16-9-14(28-13-3-2-8-20-10-13)11-24(16)30(26,27)17-5-1-4-15-18(17)23-29-22-15/h1-5,8,10,12,14,16H,6-7,9,11H2,(H,21,25)/t14-,16-/m0/s1
InChIKeyMHWLYQQJYWNIOS-HOCLYGCPSA-N
XLogP1.58
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198624
(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
(2S,4S)-N-cyclopropyl-1-(2-phenylacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199033
(2S,4S)-N-cyclopropyl-1-(furan-3-carbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198976
(2S,4S)-N-cyclopropyl-1-(2-phenoxyacetyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110199017
(2S,4S)-1-(4-cyanobenzoyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198987
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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110199053) is (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide is O=C(NC1CC1)[C@@H]1C[C@H](Oc2cccnc2)CN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is MHWLYQQJYWNIOS-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H19N5O4S2/c25-19(21-12-6-7-12)16-9-14(28-13-3-2-8-20-10-13)11-24(16)30(26,27)17-5-1-4-15-18(17)23-29-22-15/h1-5,8,10,12,14,16H,6-7,9,11H2,(H,21,25)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclopropyl-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110199053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).