(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C17H16ClF3N4O6S2 — CID 142647927

IUPAC(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESC[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O6S2/c1-16(27,17(19,20)21)14(26)24-13-7-6-11(8-12(13)18)32(28,29)9-2-4-10(5-3-9)33(30,31)25-15(22)23/h2-8,27H,1H3,(H,24,26)(H4,22,23,25)/t16-/m1/s1
InChIKeyONQVCEHVIJINIT-MRXNPFEDSA-N
MW528.92 g/mol
LogP1.39
Rot. Bonds6

About (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 142647927) has the molecular formula C17H16ClF3N4O6S2 and a molecular weight of 528.92 g/mol. Its IUPAC name is (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID142647927
Molecular FormulaC17H16ClF3N4O6S2
Molecular Weight528.92 g/mol
Exact Mass528.02
IUPAC Name(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESC[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C17H16ClF3N4O6S2/c1-16(27,17(19,20)21)14(26)24-13-7-6-11(8-12(13)18)32(28,29)9-2-4-10(5-3-9)33(30,31)25-15(22)23/h2-8,27H,1H3,(H,24,26)(H4,22,23,25)/t16-/m1/s1
InChIKeyONQVCEHVIJINIT-MRXNPFEDSA-N
XLogP1.39
TPSA182.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.92
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-(4-methylphenyl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621269
N-[2-chloro-4-[4-[(R)-methylsulfinyl]phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 91432113
N-[2-chloro-4-[4-(1,3-dihydroxypropan-2-ylamino)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287435
(2R)-N-[2-chloro-4-(2-oxobenzimidazol-5-yl)sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 18343690
4-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonyl-N-phenylbenzamide
CID 22287138
N-[2-chloro-4-[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287436
N-[2-chloro-4-[2-(methanesulfonamido)phenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287296
N-(2-chloro-4-propylsulfonylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287187
(2R)-N-[4-(benzenesulfonyl)-2-methylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 69113195
N-[2-chloro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621233
N-[2-chloro-4-(1H-imidazol-2-ylsulfonyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22621279
N-[3-chloro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)amino]phenyl]sulfonylbenzamide
CID 18758712

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 142647927) is (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N=C(N)N)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is ONQVCEHVIJINIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16ClF3N4O6S2/c1-16(27,17(19,20)21)14(26)24-13-7-6-11(8-12(13)18)32(28,29)9-2-4-10(5-3-9)33(30,31)25-15(22)23/h2-8,27H,1H3,(H,24,26)(H4,22,23,25)/t16-/m1/s1.
What are the key properties of (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
(2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 528.92 g/mol, XLogP of 1.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-chloro-4-[4-(diaminomethylideneamino)sulfonylphenyl]sulfonylphenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 142647927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).