cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine

C17H26N2O2S — CID 100647197

IUPACcis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine
SMILESC[C@]1(c2ccccc2)CC[C@H](NCC2CN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C17H26N2O2S/c1-17(15-6-4-3-5-7-15)9-8-16(10-17)18-11-14-12-19(13-14)22(2,20)21/h3-7,14,16,18H,8-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyKTVMPJSRRHWREW-IRXDYDNUSA-N
MW322.47 g/mol
LogP1.98
Rot. Bonds5

About cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine

cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine (PubChem CID 100647197) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine
PubChem CID100647197
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Namecis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine
SMILESC[C@]1(c2ccccc2)CC[C@H](NCC2CN(S(C)(=O)=O)C2)C1
InChIInChI=1S/C17H26N2O2S/c1-17(15-6-4-3-5-7-15)9-8-16(10-17)18-11-14-12-19(13-14)22(2,20)21/h3-7,14,16,18H,8-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyKTVMPJSRRHWREW-IRXDYDNUSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine
CID 124829976
3-(3-ethylphenyl)-3-methyl-N-propylcyclopentan-1-amine
CID 116539851
cis-(1R,3R)-3-methyl-3-phenylcyclopentan-1-amine;hydrochloride
CID 173470709
3-methyl-3-[3-(2-methylpropyl)phenyl]-N-propylcyclopentan-1-amine
CID 116545842
2,2-dimethyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]oxan-4-amine
CID 83033412
3-[4-[(1-methylsulfonylpiperidin-4-yl)methylamino]-1-bicyclo[4.1.0]heptanyl]benzonitrile
CID 21025195
2-hydroxy-N-(1-methylsulfonylazetidin-3-yl)-3-phenylpropanamide
CID 171697834
[1-methyl-4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 139782194
methyl (1R,2S,4S)-2-hydroxy-4-methyl-4-phenylcyclohexane-1-carboxylate
CID 98169124
(3aR,6aR)-2-benzyl-5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 129355444
(1S,2R,4S)-4-methyl-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 46949150
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)-3-phenylpropan-2-amine
CID 79609569

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine?
The IUPAC name of cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine (CID 100647197) is cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine?
The canonical SMILES for cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine is C[C@]1(c2ccccc2)CC[C@H](NCC2CN(S(C)(=O)=O)C2)C1.
What is the InChIKey of cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine?
The InChIKey is KTVMPJSRRHWREW-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-17(15-6-4-3-5-7-15)9-8-16(10-17)18-11-14-12-19(13-14)22(2,20)21/h3-7,14,16,18H,8-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine?
cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine has a molecular weight of 322.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-methyl-N-[(1-methylsulfonylazetidin-3-yl)methyl]-3-phenylcyclopentan-1-amine is sourced from PubChem (CID 100647197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).