ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C33H36F2N4O2S — CID 142111612

IUPACethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCC.Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C31H30F2N4O2S.C2H6/c1-36-16-15-34-30(36)19-37(31(38)28-18-26(28)21-5-8-22(32)9-6-21)24-12-7-20-3-2-4-29(27(20)17-24)35-40(39)25-13-10-23(33)11-14-25;1-2/h5-17,26,28-29,35H,2-4,18-19H2,1H3;1-2H3
InChIKeyBWZGUOVPCZPJKX-UHFFFAOYSA-N
MW590.74 g/mol
LogP6.75
Rot. Bonds8

About ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 142111612) has the molecular formula C33H36F2N4O2S and a molecular weight of 590.74 g/mol. Its IUPAC name is ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nameethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID142111612
Molecular FormulaC33H36F2N4O2S
Molecular Weight590.74 g/mol
Exact Mass590.25
IUPAC Nameethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCC.Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)c1ccc(F)cc1)CCC2
InChIInChI=1S/C31H30F2N4O2S.C2H6/c1-36-16-15-34-30(36)19-37(31(38)28-18-26(28)21-5-8-22(32)9-6-21)24-12-7-20-3-2-4-29(27(20)17-24)35-40(39)25-13-10-23(33)11-14-25;1-2/h5-17,26,28-29,35H,2-4,18-19H2,1H3;1-2H3
InChIKeyBWZGUOVPCZPJKX-UHFFFAOYSA-N
XLogP6.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 142111612) is ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is CC.Cn1ccnc1CN(C(=O)C1CC1c1ccc(F)cc1)c1ccc2c(c1)C(NS(=O)c1ccc(F)cc1)CCC2.
What is the InChIKey of ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is BWZGUOVPCZPJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O2S.C2H6/c1-36-16-15-34-30(36)19-37(31(38)28-18-26(28)21-5-8-22(32)9-6-21)24-12-7-20-3-2-4-29(27(20)17-24)35-40(39)25-13-10-23(33)11-14-25;1-2/h5-17,26,28-29,35H,2-4,18-19H2,1H3;1-2H3.
What are the key properties of ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 590.74 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluorophenyl)-N-[8-[(4-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142111612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).