N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine

C17H25N3O4S — CID 120711464

IUPACN-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(NCC3CC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4S/c1-12-3-4-13(2)17(16(12)20(21)22)25(23,24)19-9-7-15(8-10-19)18-11-14-5-6-14/h3-4,14-15,18H,5-11H2,1-2H3
InChIKeyWZJGHOJYWVTRFO-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.36
Rot. Bonds6

About N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine

N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine (PubChem CID 120711464) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
PubChem CID120711464
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC(NCC3CC3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O4S/c1-12-3-4-13(2)17(16(12)20(21)22)25(23,24)19-9-7-15(8-10-19)18-11-14-5-6-14/h3-4,14-15,18H,5-11H2,1-2H3
InChIKeyWZJGHOJYWVTRFO-UHFFFAOYSA-N
XLogP2.36
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 120712468
1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-3-amine;hydrochloride
CID 120706103
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 115307590
3-(3,6-dimethyl-2-nitrophenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120711838
5-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-2-methylbenzamide
CID 119987776
N-(cyclopropylmethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987891
N-(cyclopropylmethyl)-1-(2-fluoro-3-methylphenyl)sulfonylpiperidin-4-amine
CID 120711454
N-(cyclopropylmethyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119987410
1-(4-bromo-2-methylphenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120711384
methyl 3-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-4-methylbenzoate
CID 119987827
N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-4-amine
CID 86784647
N-(cyclopropylmethyl)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987781

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine (CID 120711464) is N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine is Cc1ccc(C)c(S(=O)(=O)N2CCC(NCC3CC3)CC2)c1[N+](=O)[O-].
What is the InChIKey of N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine?
The InChIKey is WZJGHOJYWVTRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-12-3-4-13(2)17(16(12)20(21)22)25(23,24)19-9-7-15(8-10-19)18-11-14-5-6-14/h3-4,14-15,18H,5-11H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine?
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine has a molecular weight of 367.47 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 120711464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).