4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide

C21H27F2N3O2S — CID 53321472

IUPAC4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H27F2N3O2S/c1-26(29(27,28)19-9-5-17(24)6-10-19)18-7-2-14(3-8-18)21(25)13-15-12-16(22)4-11-20(15)23/h4-6,9-12,14,18,21H,2-3,7-8,13,24-25H2,1H3/t14?,18?,21-/m1/s1
InChIKeyFGSQZCONGXWKQY-JCPMGCNXSA-N
MW423.53 g/mol
LogP3.30
Rot. Bonds6

About 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide

4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide (PubChem CID 53321472) has the molecular formula C21H27F2N3O2S and a molecular weight of 423.53 g/mol. Its IUPAC name is 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide
PubChem CID53321472
Molecular FormulaC21H27F2N3O2S
Molecular Weight423.53 g/mol
Exact Mass423.18
IUPAC Name4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide
SMILESCN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C21H27F2N3O2S/c1-26(29(27,28)19-9-5-17(24)6-10-19)18-7-2-14(3-8-18)21(25)13-15-12-16(22)4-11-20(15)23/h4-6,9-12,14,18,21H,2-3,7-8,13,24-25H2,1H3/t14?,18?,21-/m1/s1
InChIKeyFGSQZCONGXWKQY-JCPMGCNXSA-N
XLogP3.30
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide (CID 53321472) is 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide is CN(C1CCC([C@H](N)Cc2cc(F)ccc2F)CC1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
The InChIKey is FGSQZCONGXWKQY-JCPMGCNXSA-N. The full InChI is InChI=1S/C21H27F2N3O2S/c1-26(29(27,28)19-9-5-17(24)6-10-19)18-7-2-14(3-8-18)21(25)13-15-12-16(22)4-11-20(15)23/h4-6,9-12,14,18,21H,2-3,7-8,13,24-25H2,1H3/t14?,18?,21-/m1/s1.
What are the key properties of 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide?
4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide has a molecular weight of 423.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]cyclohexyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53321472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).