cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

C34H37FN4O3S — CID 59094133

IUPACcis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)[C@@H]4C[C@@H]4c4ccc(F)cc4)cc32)c1
InChIInChI=1S/C34H37FN4O3S/c1-22-6-5-7-26(18-22)43(41,42)37-31-14-15-34(2,3)30-13-12-25(19-29(30)31)39(21-32-36-16-17-38(32)4)33(40)28-20-27(28)23-8-10-24(35)11-9-23/h5-13,16-19,27-28,31,37H,14-15,20-21H2,1-4H3/t27-,28-,31-/m1/s1
InChIKeyAPUBPCBIHLUNLS-QIBDARBMSA-N
MW600.76 g/mol
LogP6.30
Rot. Bonds8

About cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide

cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 59094133) has the molecular formula C34H37FN4O3S and a molecular weight of 600.76 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
PubChem CID59094133
Molecular FormulaC34H37FN4O3S
Molecular Weight600.76 g/mol
Exact Mass600.26
IUPAC Namecis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1cccc(S(=O)(=O)N[C@@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)[C@@H]4C[C@@H]4c4ccc(F)cc4)cc32)c1
InChIInChI=1S/C34H37FN4O3S/c1-22-6-5-7-26(18-22)43(41,42)37-31-14-15-34(2,3)30-13-12-25(19-29(30)31)39(21-32-36-16-17-38(32)4)33(40)28-20-27(28)23-8-10-24(35)11-9-23/h5-13,16-19,27-28,31,37H,14-15,20-21H2,1-4H3/t27-,28-,31-/m1/s1
InChIKeyAPUBPCBIHLUNLS-QIBDARBMSA-N
XLogP6.30
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide (CID 59094133) is cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is Cc1cccc(S(=O)(=O)N[C@@H]2CCC(C)(C)c3ccc(N(Cc4nccn4C)C(=O)[C@@H]4C[C@@H]4c4ccc(F)cc4)cc32)c1.
What is the InChIKey of cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is APUBPCBIHLUNLS-QIBDARBMSA-N. The full InChI is InChI=1S/C34H37FN4O3S/c1-22-6-5-7-26(18-22)43(41,42)37-31-14-15-34(2,3)30-13-12-25(19-29(30)31)39(21-32-36-16-17-38(32)4)33(40)28-20-27(28)23-8-10-24(35)11-9-23/h5-13,16-19,27-28,31,37H,14-15,20-21H2,1-4H3/t27-,28-,31-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(8R)-5,5-dimethyl-8-[(3-methylphenyl)sulfonylamino]-7,8-dihydro-6H-naphthalen-2-yl]-2-(4-fluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 59094133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).