(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

C18H17N5O6S2 — CID 92665117

IUPAC(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C18H17N5O6S2/c1-29-15-8-7-11(23(25)26)10-13(15)19-18(24)14-5-3-9-22(14)31(27,28)16-6-2-4-12-17(16)21-30-20-12/h2,4,6-8,10,14H,3,5,9H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyDPZHOXBVVRRWCX-AWEZNQCLSA-N
MW463.50 g/mol
LogP2.40
Rot. Bonds6

About (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide

(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide (PubChem CID 92665117) has the molecular formula C18H17N5O6S2 and a molecular weight of 463.50 g/mol. Its IUPAC name is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
PubChem CID92665117
Molecular FormulaC18H17N5O6S2
Molecular Weight463.50 g/mol
Exact Mass463.06
IUPAC Name(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C18H17N5O6S2/c1-29-15-8-7-11(23(25)26)10-13(15)19-18(24)14-5-3-9-22(14)31(27,28)16-6-2-4-12-17(16)21-30-20-12/h2,4,6-8,10,14H,3,5,9H2,1H3,(H,19,24)/t14-/m0/s1
InChIKeyDPZHOXBVVRRWCX-AWEZNQCLSA-N
XLogP2.40
TPSA144.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(2-methoxy-5-nitrophenyl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 41397946
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789867
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 92665106
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxy-4-nitrophenyl)pyrrolidine-2-carboxamide
CID 108745181
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 92665111
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665175
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide (CID 92665117) is (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
The InChIKey is DPZHOXBVVRRWCX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N5O6S2/c1-29-15-8-7-11(23(25)26)10-13(15)19-18(24)14-5-3-9-22(14)31(27,28)16-6-2-4-12-17(16)21-30-20-12/h2,4,6-8,10,14H,3,5,9H2,1H3,(H,19,24)/t14-/m0/s1.
What are the key properties of (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide?
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-methoxy-5-nitrophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 92665117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).