phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate

C27H26F2N2O4S — CID 170540774

IUPACphenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate
SMILESO=C(NC1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12)Oc1ccccc1
InChIInChI=1S/C27H26F2N2O4S/c28-25(29)19-10-12-22(13-11-19)36(33,34)31-18-27(23-8-4-5-9-24(23)31)16-14-20(15-17-27)30-26(32)35-21-6-2-1-3-7-21/h1-13,20,25H,14-18H2,(H,30,32)
InChIKeyMFWHFFSPRHWFPE-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.80
Rot. Bonds5

About phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate

phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate (PubChem CID 170540774) has the molecular formula C27H26F2N2O4S and a molecular weight of 512.58 g/mol. Its IUPAC name is phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate
PubChem CID170540774
Molecular FormulaC27H26F2N2O4S
Molecular Weight512.58 g/mol
Exact Mass512.16
IUPAC Namephenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate
SMILESO=C(NC1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12)Oc1ccccc1
InChIInChI=1S/C27H26F2N2O4S/c28-25(29)19-10-12-22(13-11-19)36(33,34)31-18-27(23-8-4-5-9-24(23)31)16-14-20(15-17-27)30-26(32)35-21-6-2-1-3-7-21/h1-13,20,25H,14-18H2,(H,30,32)
InChIKeyMFWHFFSPRHWFPE-UHFFFAOYSA-N
XLogP5.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethyl)phenyl]sulfonyl-N-(oxan-4-yl)spiro[2H-indole-3,4'-piperidine]-1'-carboxamide
CID 170540684
1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,1'-cyclohexane]
CID 174158811
[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 170540681
benzene;phenyl N-cyclopropylcarbamate
CID 171499901
phenyl N-cyclopentylcarbamate
CID 12791466
phenyl N-(oxan-4-yl)carbamate
CID 61067434
phenyl N-cyclooctylcarbamate
CID 60636968
2-amino-N-[1-[1-(benzenesulfonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 19030533
1-(trifluoromethylsulfonyl)spiro[2H-indole-3,1'-cyclopropane]
CID 102449182
phenyl N-[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamate
CID 60725156
1-spiro[1,3-benzodioxole-2,1'-cyclobutane]-5-ylsulfonylspiro[2H-indole-3,1'-cyclopentane]
CID 170540811
phenyl N-[1-(cyclopropylamino)-1-oxopropan-2-yl]carbamate
CID 113408177

Frequently Asked Questions

What is the IUPAC name of phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate?
The IUPAC name of phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate (CID 170540774) is phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate.
What is the SMILES notation for phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate?
The canonical SMILES for phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate is O=C(NC1CCC2(CC1)CN(S(=O)(=O)c1ccc(C(F)F)cc1)c1ccccc12)Oc1ccccc1.
What is the InChIKey of phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate?
The InChIKey is MFWHFFSPRHWFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O4S/c28-25(29)19-10-12-22(13-11-19)36(33,34)31-18-27(23-8-4-5-9-24(23)31)16-14-20(15-17-27)30-26(32)35-21-6-2-1-3-7-21/h1-13,20,25H,14-18H2,(H,30,32).
What are the key properties of phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate?
phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate has a molecular weight of 512.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[1-[4-(difluoromethyl)phenyl]sulfonylspiro[2H-indole-3,4'-cyclohexane]-1'-yl]carbamate is sourced from PubChem (CID 170540774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).