(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

C19H18BrFN2O3S2 — CID 92864609

IUPAC(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESC[C@@H]1CN(C(=O)C2CC2)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc2S1
InChIInChI=1S/C19H18BrFN2O3S2/c1-11-10-23(19(24)12-2-3-12)17-9-14(5-7-18(17)27-11)28(25,26)22-16-6-4-13(20)8-15(16)21/h4-9,11-12,22H,2-3,10H2,1H3/t11-/m1/s1
InChIKeyDXCNGUGJTWZWOP-LLVKDONJSA-N
MW485.40 g/mol
LogP4.63
Rot. Bonds4

About (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide

(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (PubChem CID 92864609) has the molecular formula C19H18BrFN2O3S2 and a molecular weight of 485.40 g/mol. Its IUPAC name is (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
PubChem CID92864609
Molecular FormulaC19H18BrFN2O3S2
Molecular Weight485.40 g/mol
Exact Mass483.99
IUPAC Name(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
SMILESC[C@@H]1CN(C(=O)C2CC2)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc2S1
InChIInChI=1S/C19H18BrFN2O3S2/c1-11-10-23(19(24)12-2-3-12)17-9-14(5-7-18(17)27-11)28(25,26)22-16-6-4-13(20)8-15(16)21/h4-9,11-12,22H,2-3,10H2,1H3/t11-/m1/s1
InChIKeyDXCNGUGJTWZWOP-LLVKDONJSA-N
XLogP4.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide (CID 92864609) is (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is C[C@@H]1CN(C(=O)C2CC2)c2cc(S(=O)(=O)Nc3ccc(Br)cc3F)ccc2S1.
What is the InChIKey of (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
The InChIKey is DXCNGUGJTWZWOP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18BrFN2O3S2/c1-11-10-23(19(24)12-2-3-12)17-9-14(5-7-18(17)27-11)28(25,26)22-16-6-4-13(20)8-15(16)21/h4-9,11-12,22H,2-3,10H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide?
(2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide has a molecular weight of 485.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-2-fluorophenyl)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 92864609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).