(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide

C25H25F5N2O7S2 — CID 177334384

IUPAC(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
SMILES[2H]C([2H])([2H])O[C@@]1(C(F)(F)F)CCc2c(S(=O)(=O)Nc3cc(F)c(OCOC)cc3F)cn(S(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C25H25F5N2O7S2/c1-15-4-6-16(7-5-15)41(35,36)32-13-23(17-8-9-24(38-3,12-21(17)32)25(28,29)30)40(33,34)31-20-10-19(27)22(11-18(20)26)39-14-37-2/h4-7,10-11,13,31H,8-9,12,14H2,1-3H3/t24-/m0/s1/i3D3
InChIKeyQAZGVWRMWRUIBN-QRVJKMBESA-N
MW627.62 g/mol
LogP4.53
Rot. Bonds10

About (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide

(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide (PubChem CID 177334384) has the molecular formula C25H25F5N2O7S2 and a molecular weight of 627.62 g/mol. Its IUPAC name is (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide.

Molecular Properties

Compound Name(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
PubChem CID177334384
Molecular FormulaC25H25F5N2O7S2
Molecular Weight627.62 g/mol
Exact Mass627.12
IUPAC Name(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide
SMILES[2H]C([2H])([2H])O[C@@]1(C(F)(F)F)CCc2c(S(=O)(=O)Nc3cc(F)c(OCOC)cc3F)cn(S(=O)(=O)c3ccc(C)cc3)c2C1
InChIInChI=1S/C25H25F5N2O7S2/c1-15-4-6-16(7-5-15)41(35,36)32-13-23(17-8-9-24(38-3,12-21(17)32)25(28,29)30)40(33,34)31-20-10-19(27)22(11-18(20)26)39-14-37-2/h4-7,10-11,13,31H,8-9,12,14H2,1-3H3/t24-/m0/s1/i3D3
InChIKeyQAZGVWRMWRUIBN-QRVJKMBESA-N
XLogP4.53
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.62
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
The IUPAC name of (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide (CID 177334384) is (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide.
What is the SMILES notation for (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
The canonical SMILES for (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide is [2H]C([2H])([2H])O[C@@]1(C(F)(F)F)CCc2c(S(=O)(=O)Nc3cc(F)c(OCOC)cc3F)cn(S(=O)(=O)c3ccc(C)cc3)c2C1.
What is the InChIKey of (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
The InChIKey is QAZGVWRMWRUIBN-QRVJKMBESA-N. The full InChI is InChI=1S/C25H25F5N2O7S2/c1-15-4-6-16(7-5-15)41(35,36)32-13-23(17-8-9-24(38-3,12-21(17)32)25(28,29)30)40(33,34)31-20-10-19(27)22(11-18(20)26)39-14-37-2/h4-7,10-11,13,31H,8-9,12,14H2,1-3H3/t24-/m0/s1/i3D3.
What are the key properties of (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide?
(6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide has a molecular weight of 627.62 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[2,5-difluoro-4-(methoxymethoxy)phenyl]-1-(4-methylphenyl)sulfonyl-6-(trideuteriomethoxy)-6-(trifluoromethyl)-5,7-dihydro-4H-indole-3-sulfonamide is sourced from PubChem (CID 177334384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).