N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide

C28H26F2N2O3S — CID 144778930

IUPACN-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide
SMILESC/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cccc(C(C)(F)F)c2)c2ccccc2c1N
InChIInChI=1S/C28H26F2N2O3S/c1-4-8-20-17(2)13-14-25(33)26(20)23-16-24(21-11-5-6-12-22(21)27(23)31)32-36(34,35)19-10-7-9-18(15-19)28(3,29)30/h4-16,32-33H,31H2,1-3H3/b8-4-
InChIKeyGVZCUBFTPYIYCP-YWEYNIOJSA-N
MW508.59 g/mol
LogP7.05
Rot. Bonds6

About N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide

N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide (PubChem CID 144778930) has the molecular formula C28H26F2N2O3S and a molecular weight of 508.59 g/mol. Its IUPAC name is N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide
PubChem CID144778930
Molecular FormulaC28H26F2N2O3S
Molecular Weight508.59 g/mol
Exact Mass508.16
IUPAC NameN-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide
SMILESC/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cccc(C(C)(F)F)c2)c2ccccc2c1N
InChIInChI=1S/C28H26F2N2O3S/c1-4-8-20-17(2)13-14-25(33)26(20)23-16-24(21-11-5-6-12-22(21)27(23)31)32-36(34,35)19-10-7-9-18(15-19)28(3,29)30/h4-16,32-33H,31H2,1-3H3/b8-4-
InChIKeyGVZCUBFTPYIYCP-YWEYNIOJSA-N
XLogP7.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide?
The IUPAC name of N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide (CID 144778930) is N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide?
The canonical SMILES for N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide is C/C=C\c1c(C)ccc(O)c1-c1cc(NS(=O)(=O)c2cccc(C(C)(F)F)c2)c2ccccc2c1N.
What is the InChIKey of N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide?
The InChIKey is GVZCUBFTPYIYCP-YWEYNIOJSA-N. The full InChI is InChI=1S/C28H26F2N2O3S/c1-4-8-20-17(2)13-14-25(33)26(20)23-16-24(21-11-5-6-12-22(21)27(23)31)32-36(34,35)19-10-7-9-18(15-19)28(3,29)30/h4-16,32-33H,31H2,1-3H3/b8-4-.
What are the key properties of N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide?
N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide has a molecular weight of 508.59 g/mol, XLogP of 7.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-[6-hydroxy-3-methyl-2-[(Z)-prop-1-enyl]phenyl]naphthalen-1-yl]-3-(1,1-difluoroethyl)benzenesulfonamide is sourced from PubChem (CID 144778930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).