N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C33H29F4N3O6S2 — CID 58132883

IUPACN-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1
InChIInChI=1S/C33H29F4N3O6S2/c1-32(2,3)47(43,44)19-20-8-6-10-23(16-20)48(45,46)39-31(42)29-28(24-11-7-15-38-30(24)41)25-17-22(33(35,36)37)13-14-27(25)40(29)18-21-9-4-5-12-26(21)34/h4-17H,18-19H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyRFGQGMLVKGWZSO-UHFFFAOYSA-N
MW703.74 g/mol
LogP6.03
Rot. Bonds8

About N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 58132883) has the molecular formula C33H29F4N3O6S2 and a molecular weight of 703.74 g/mol. Its IUPAC name is N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID58132883
Molecular FormulaC33H29F4N3O6S2
Molecular Weight703.74 g/mol
Exact Mass703.14
IUPAC NameN-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESCC(C)(C)S(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1
InChIInChI=1S/C33H29F4N3O6S2/c1-32(2,3)47(43,44)19-20-8-6-10-23(16-20)48(45,46)39-31(42)29-28(24-11-7-15-38-30(24)41)25-17-22(33(35,36)37)13-14-27(25)40(29)18-21-9-4-5-12-26(21)34/h4-17H,18-19H2,1-3H3,(H,38,41)(H,39,42)
InChIKeyRFGQGMLVKGWZSO-UHFFFAOYSA-N
XLogP6.03
TPSA135.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 58132883) is N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is CC(C)(C)S(=O)(=O)Cc1cccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(C(F)(F)F)ccc3n2Cc2ccccc2F)c1.
What is the InChIKey of N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is RFGQGMLVKGWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N3O6S2/c1-32(2,3)47(43,44)19-20-8-6-10-23(16-20)48(45,46)39-31(42)29-28(24-11-7-15-38-30(24)41)25-17-22(33(35,36)37)13-14-27(25)40(29)18-21-9-4-5-12-26(21)34/h4-17H,18-19H2,1-3H3,(H,38,41)(H,39,42).
What are the key properties of N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 703.74 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfonylmethyl)phenyl]sulfonyl-1-[(2-fluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 58132883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).