cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine

C17H25N5OS — CID 97323461

IUPACcis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
SMILESCC[S@@](=O)[C@@H]1CCCC[C@@H]1N[C@@H](C)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C17H25N5OS/c1-3-24(23)17-7-5-4-6-16(17)19-13(2)14-8-10-15(11-9-14)22-12-18-20-21-22/h8-13,16-17,19H,3-7H2,1-2H3/t13-,16-,17+,24+/m0/s1
InChIKeyLCCDPFDGZJVTEW-NJURWNFQSA-N
MW347.49 g/mol
LogP2.39
Rot. Bonds6

About cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine

cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine (PubChem CID 97323461) has the molecular formula C17H25N5OS and a molecular weight of 347.49 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
PubChem CID97323461
Molecular FormulaC17H25N5OS
Molecular Weight347.49 g/mol
Exact Mass347.18
IUPAC Namecis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine
SMILESCC[S@@](=O)[C@@H]1CCCC[C@@H]1N[C@@H](C)c1ccc(-n2cnnn2)cc1
InChIInChI=1S/C17H25N5OS/c1-3-24(23)17-7-5-4-6-16(17)19-13(2)14-8-10-15(11-9-14)22-12-18-20-21-22/h8-13,16-17,19H,3-7H2,1-2H3/t13-,16-,17+,24+/m0/s1
InChIKeyLCCDPFDGZJVTEW-NJURWNFQSA-N
XLogP2.39
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine?
The IUPAC name of cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine (CID 97323461) is cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine?
The canonical SMILES for cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine is CC[S@@](=O)[C@@H]1CCCC[C@@H]1N[C@@H](C)c1ccc(-n2cnnn2)cc1.
What is the InChIKey of cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine?
The InChIKey is LCCDPFDGZJVTEW-NJURWNFQSA-N. The full InChI is InChI=1S/C17H25N5OS/c1-3-24(23)17-7-5-4-6-16(17)19-13(2)14-8-10-15(11-9-14)22-12-18-20-21-22/h8-13,16-17,19H,3-7H2,1-2H3/t13-,16-,17+,24+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine?
cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine has a molecular weight of 347.49 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(R)-ethylsulfinyl]-N-[(1S)-1-[4-(tetrazol-1-yl)phenyl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 97323461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).