(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C15H16ClN3O4S2 — CID 76960355

IUPAC(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESC[C@H](c1ccccc1)[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)/t9-,15+/m1/s1
InChIKeyPYVUMAGVCSQCBD-PSLIRLAXSA-N
MW401.90 g/mol
LogP1.82
Rot. Bonds3

About (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide

(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 76960355) has the molecular formula C15H16ClN3O4S2 and a molecular weight of 401.90 g/mol. Its IUPAC name is (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID76960355
Molecular FormulaC15H16ClN3O4S2
Molecular Weight401.90 g/mol
Exact Mass401.03
IUPAC Name(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESC[C@H](c1ccccc1)[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIInChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)/t9-,15+/m1/s1
InChIKeyPYVUMAGVCSQCBD-PSLIRLAXSA-N
XLogP1.82
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 76960355) is (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is C[C@H](c1ccccc1)[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1.
What is the InChIKey of (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is PYVUMAGVCSQCBD-PSLIRLAXSA-N. The full InChI is InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21)/t9-,15+/m1/s1.
What are the key properties of (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
(3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 401.90 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-1,1-dioxo-3-[(1R)-1-phenylethyl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 76960355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).