(3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

C19H16N4O5S — CID 42584682

IUPAC(3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1
InChIInChI=1S/C19H16N4O5S/c24-18(15-5-3-11-28-15)20-12-7-9-13(10-8-12)21-19(25)17-22-14-4-1-2-6-16(14)29(26,27)23-17/h1-11,17,22-23H,(H,20,24)(H,21,25)/t17-/m1/s1
InChIKeyNNCOQSASBKCXID-QGZVFWFLSA-N
MW412.43 g/mol
LogP2.20
Rot. Bonds4

About (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide

(3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (PubChem CID 42584682) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
PubChem CID42584682
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name(3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide
SMILESO=C(Nc1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1
InChIInChI=1S/C19H16N4O5S/c24-18(15-5-3-11-28-15)20-12-7-9-13(10-8-12)21-19(25)17-22-14-4-1-2-6-16(14)29(26,27)23-17/h1-11,17,22-23H,(H,20,24)(H,21,25)/t17-/m1/s1
InChIKeyNNCOQSASBKCXID-QGZVFWFLSA-N
XLogP2.20
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-(cyclohexanecarbonylamino)phenyl]furan-2-carboxamide
CID 3149814
N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
N-[4-(9H-fluorene-9-carbonylamino)phenyl]furan-2-carboxamide
CID 4519967
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126
N-[4-(bromomethyl)phenyl]furan-2-carboxamide
CID 114310940
N-[4-[(2,2-diphenylacetyl)amino]phenyl]furan-2-carboxamide
CID 2286846
1-(benzenesulfonyl)-N-[4-(furan-2-carbonylamino)phenyl]piperidine-2-carboxamide
CID 55505334
3-N-[3-(furan-2-carbonylamino)phenyl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 42935667
1-(furan-3-carbonyl)-N-[4-(furan-2-carbonylamino)phenyl]piperidine-4-carboxamide
CID 55567441
N-[2-[(4-chlorophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 722967

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The IUPAC name of (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide (CID 42584682) is (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The canonical SMILES for (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is O=C(Nc1ccc(NC(=O)[C@@H]2Nc3ccccc3S(=O)(=O)N2)cc1)c1ccco1.
What is the InChIKey of (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
The InChIKey is NNCOQSASBKCXID-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16N4O5S/c24-18(15-5-3-11-28-15)20-12-7-9-13(10-8-12)21-19(25)17-22-14-4-1-2-6-16(14)29(26,27)23-17/h1-11,17,22-23H,(H,20,24)(H,21,25)/t17-/m1/s1.
What are the key properties of (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide?
(3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide has a molecular weight of 412.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-(furan-2-carbonylamino)phenyl]-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-3-carboxamide is sourced from PubChem (CID 42584682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).