1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine

C19H27F2N3O4S — CID 133304069

IUPAC1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H27F2N3O4S/c20-19(21)29(27,28)16-6-7-17(18(12-16)24(25)26)22-15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h6-7,12,14-15,19,22H,1-5,8-11,13H2
InChIKeyNDEMYSYBJHGAIC-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.05
Rot. Bonds7

About 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine

1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine (PubChem CID 133304069) has the molecular formula C19H27F2N3O4S and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
PubChem CID133304069
Molecular FormulaC19H27F2N3O4S
Molecular Weight431.51 g/mol
Exact Mass431.17
IUPAC Name1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NC1CCN(CC2CCCCC2)CC1
InChIInChI=1S/C19H27F2N3O4S/c20-19(21)29(27,28)16-6-7-17(18(12-16)24(25)26)22-15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h6-7,12,14-15,19,22H,1-5,8-11,13H2
InChIKeyNDEMYSYBJHGAIC-UHFFFAOYSA-N
XLogP4.05
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227
1-(cyclopentylmethyl)-4-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperazin-2-one
CID 133390818
N-(1-cyclobutylethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133417893
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
4-(2-nitro-4-piperidin-1-ylsulfonylanilino)cyclohexan-1-ol
CID 9282828
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133399716
1-[(2-methoxyphenyl)methyl]-N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)piperidin-4-amine
CID 55855114
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
N-[4-(difluoromethyl)-2-nitrophenyl]-1-methylpiperidin-4-amine
CID 122157101

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine?
The IUPAC name of 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine (CID 133304069) is 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine is O=[N+]([O-])c1cc(S(=O)(=O)C(F)F)ccc1NC1CCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine?
The InChIKey is NDEMYSYBJHGAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4S/c20-19(21)29(27,28)16-6-7-17(18(12-16)24(25)26)22-15-8-10-23(11-9-15)13-14-4-2-1-3-5-14/h6-7,12,14-15,19,22H,1-5,8-11,13H2.
What are the key properties of 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine?
1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine has a molecular weight of 431.51 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[4-(difluoromethylsulfonyl)-2-nitrophenyl]piperidin-4-amine is sourced from PubChem (CID 133304069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).