N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

C23H15BrF6N2O3S — CID 20704114

IUPACN-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2ccccc2Br)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C23H15BrF6N2O3S/c24-20-7-2-1-5-16(20)14-32(36(34,35)19-6-3-4-15(12-19)13-31)18-10-8-17(9-11-18)21(33,22(25,26)27)23(28,29)30/h1-12,33H,14H2
InChIKeyHPSFZJGWIHGUBP-UHFFFAOYSA-N
MW593.34 g/mol
LogP6.03
Rot. Bonds6

About N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide

N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (PubChem CID 20704114) has the molecular formula C23H15BrF6N2O3S and a molecular weight of 593.34 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
PubChem CID20704114
Molecular FormulaC23H15BrF6N2O3S
Molecular Weight593.34 g/mol
Exact Mass591.99
IUPAC NameN-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)N(Cc2ccccc2Br)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C23H15BrF6N2O3S/c24-20-7-2-1-5-16(20)14-32(36(34,35)19-6-3-4-15(12-19)13-31)18-10-8-17(9-11-18)21(33,22(25,26)27)23(28,29)30/h1-12,33H,14H2
InChIKeyHPSFZJGWIHGUBP-UHFFFAOYSA-N
XLogP6.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.34
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide (CID 20704114) is N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2Br)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
The InChIKey is HPSFZJGWIHGUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF6N2O3S/c24-20-7-2-1-5-16(20)14-32(36(34,35)19-6-3-4-15(12-19)13-31)18-10-8-17(9-11-18)21(33,22(25,26)27)23(28,29)30/h1-12,33H,14H2.
What are the key properties of N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide?
N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide has a molecular weight of 593.34 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-cyano-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 20704114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).