(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide

C18H17ClN4OS — CID 139505455

IUPAC(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(=O)Nc2ccc3nnsc3c2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17ClN4OS/c1-23-9-14(11-2-4-12(19)5-3-11)15(10-23)18(24)20-13-6-7-16-17(8-13)25-22-21-16/h2-8,14-15H,9-10H2,1H3,(H,20,24)/t14-,15+/m0/s1
InChIKeyNTJMWUGMFLJORK-LSDHHAIUSA-N
MW372.88 g/mol
LogP3.63
Rot. Bonds3

About (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide

(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide (PubChem CID 139505455) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
PubChem CID139505455
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(=O)Nc2ccc3nnsc3c2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H17ClN4OS/c1-23-9-14(11-2-4-12(19)5-3-11)15(10-23)18(24)20-13-6-7-16-17(8-13)25-22-21-16/h2-8,14-15H,9-10H2,1H3,(H,20,24)/t14-,15+/m0/s1
InChIKeyNTJMWUGMFLJORK-LSDHHAIUSA-N
XLogP3.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide (CID 139505455) is (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide is CN1C[C@@H](C(=O)Nc2ccc3nnsc3c2)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
The InChIKey is NTJMWUGMFLJORK-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-23-9-14(11-2-4-12(19)5-3-11)15(10-23)18(24)20-13-6-7-16-17(8-13)25-22-21-16/h2-8,14-15H,9-10H2,1H3,(H,20,24)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide?
(3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide has a molecular weight of 372.88 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1,2,3-benzothiadiazol-6-yl)-4-(4-chlorophenyl)-1-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 139505455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).