N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide

C28H29F2N3O2S — CID 67199963

IUPACN-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CC1)S(=O)(=O)c1ccccc1F)CC2
InChIInChI=1S/C28H29F2N3O2S/c1-18-24-15-31-33(23-12-10-22(29)11-13-23)26(24)14-20-8-9-21(28(18)20)17-32(16-19-6-7-19)36(34,35)27-5-3-2-4-25(27)30/h2-5,10-15,18-19,21,31H,6-9,16-17H2,1H3/t18-,21+/m0/s1
InChIKeyWKTCHONTRSQXJR-GHTZIAJQSA-N
MW509.62 g/mol
LogP5.51
Rot. Bonds7

About N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide

N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide (PubChem CID 67199963) has the molecular formula C28H29F2N3O2S and a molecular weight of 509.62 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
PubChem CID67199963
Molecular FormulaC28H29F2N3O2S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC NameN-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide
SMILESC[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CC1)S(=O)(=O)c1ccccc1F)CC2
InChIInChI=1S/C28H29F2N3O2S/c1-18-24-15-31-33(23-12-10-22(29)11-13-23)26(24)14-20-8-9-21(28(18)20)17-32(16-19-6-7-19)36(34,35)27-5-3-2-4-25(27)30/h2-5,10-15,18-19,21,31H,6-9,16-17H2,1H3/t18-,21+/m0/s1
InChIKeyWKTCHONTRSQXJR-GHTZIAJQSA-N
XLogP5.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide (CID 67199963) is N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide is C[C@H]1C2=CNN(c3ccc(F)cc3)C2=CC2=C1[C@@H](CN(CC1CC1)S(=O)(=O)c1ccccc1F)CC2.
What is the InChIKey of N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is WKTCHONTRSQXJR-GHTZIAJQSA-N. The full InChI is InChI=1S/C28H29F2N3O2S/c1-18-24-15-31-33(23-12-10-22(29)11-13-23)26(24)14-20-8-9-21(28(18)20)17-32(16-19-6-7-19)36(34,35)27-5-3-2-4-25(27)30/h2-5,10-15,18-19,21,31H,6-9,16-17H2,1H3/t18-,21+/m0/s1.
What are the key properties of N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide?
N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 509.62 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-fluoro-N-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 67199963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).