4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid

C49H37F2N5O8S3 — CID 172854722

IUPAC4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid
SMILESCc1cc(Oc2ccc(N)cc2)c2cc(F)ccc2n1.Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(-c4cnco4)s3)cc2)c2cc(F)ccc2n1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C23H16FN3O4S2.C16H13FN2O.C10H8O3S/c1-14-10-20(18-11-15(24)2-7-19(18)26-14)31-17-5-3-16(4-6-17)27-33(28,29)23-9-8-22(32-23)21-12-25-13-30-21;1-10-8-16(20-13-5-3-12(18)4-6-13)14-9-11(17)2-7-15(14)19-10;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h2-13,27H,1H3;2-9H,18H2,1H3;1-7H,(H,11,12,13)
InChIKeyYNSCRDSMQQCEHU-UHFFFAOYSA-N
MW958.06 g/mol
LogP12.14
Rot. Bonds9

About 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid

4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid (PubChem CID 172854722) has the molecular formula C49H37F2N5O8S3 and a molecular weight of 958.06 g/mol. Its IUPAC name is 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid
PubChem CID172854722
Molecular FormulaC49H37F2N5O8S3
Molecular Weight958.06 g/mol
Exact Mass957.18
IUPAC Name4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid
SMILESCc1cc(Oc2ccc(N)cc2)c2cc(F)ccc2n1.Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(-c4cnco4)s3)cc2)c2cc(F)ccc2n1.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C23H16FN3O4S2.C16H13FN2O.C10H8O3S/c1-14-10-20(18-11-15(24)2-7-19(18)26-14)31-17-5-3-16(4-6-17)27-33(28,29)23-9-8-22(32-23)21-12-25-13-30-21;1-10-8-16(20-13-5-3-12(18)4-6-13)14-9-11(17)2-7-15(14)19-10;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h2-13,27H,1H3;2-9H,18H2,1H3;1-7H,(H,11,12,13)
InChIKeyYNSCRDSMQQCEHU-UHFFFAOYSA-N
XLogP12.14
TPSA196.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.06
LogP ≤ 512.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid?
The IUPAC name of 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid (CID 172854722) is 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid?
The canonical SMILES for 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid is Cc1cc(Oc2ccc(N)cc2)c2cc(F)ccc2n1.Cc1cc(Oc2ccc(NS(=O)(=O)c3ccc(-c4cnco4)s3)cc2)c2cc(F)ccc2n1.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid?
The InChIKey is YNSCRDSMQQCEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S2.C16H13FN2O.C10H8O3S/c1-14-10-20(18-11-15(24)2-7-19(18)26-14)31-17-5-3-16(4-6-17)27-33(28,29)23-9-8-22(32-23)21-12-25-13-30-21;1-10-8-16(20-13-5-3-12(18)4-6-13)14-9-11(17)2-7-15(14)19-10;11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h2-13,27H,1H3;2-9H,18H2,1H3;1-7H,(H,11,12,13).
What are the key properties of 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid?
4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid has a molecular weight of 958.06 g/mol, XLogP of 12.14, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-2-methylquinolin-4-yl)oxyaniline;N-[4-(6-fluoro-2-methylquinolin-4-yl)oxyphenyl]-5-(1,3-oxazol-5-yl)thiophene-2-sulfonamide;naphthalene-1-sulfonic acid is sourced from PubChem (CID 172854722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).