3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

C14H18ClN5O5S — CID 120854564

IUPAC3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(-c2nc(C3(N)CCCC3)no2)cc(S(N)(=O)=O)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H17N5O5S.ClH/c1-8-10(6-9(25(16,22)23)7-11(8)19(20)21)12-17-13(18-24-12)14(15)4-2-3-5-14;/h6-7H,2-5,15H2,1H3,(H2,16,22,23);1H
InChIKeyGCKQOEJLIDWKTF-UHFFFAOYSA-N
MW403.85 g/mol
LogP1.75
Rot. Bonds4

About 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120854564) has the molecular formula C14H18ClN5O5S and a molecular weight of 403.85 g/mol. Its IUPAC name is 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120854564
Molecular FormulaC14H18ClN5O5S
Molecular Weight403.85 g/mol
Exact Mass403.07
IUPAC Name3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(-c2nc(C3(N)CCCC3)no2)cc(S(N)(=O)=O)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H17N5O5S.ClH/c1-8-10(6-9(25(16,22)23)7-11(8)19(20)21)12-17-13(18-24-12)14(15)4-2-3-5-14;/h6-7H,2-5,15H2,1H3,(H2,16,22,23);1H
InChIKeyGCKQOEJLIDWKTF-UHFFFAOYSA-N
XLogP1.75
TPSA168.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
CID 120855620
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
CID 120851921
1-[5-(2-chloro-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851298
1-[5-(2-bromo-5-methylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859044
1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855214
1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852472
1-[5-(4-bromo-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120864731
1-[5-(5-ethoxy-4-methoxy-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120853176
1-[5-(4-methylsulfanyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862660
1-[5-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851935

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120854564) is 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1c(-c2nc(C3(N)CCCC3)no2)cc(S(N)(=O)=O)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is GCKQOEJLIDWKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S.ClH/c1-8-10(6-9(25(16,22)23)7-11(8)19(20)21)12-17-13(18-24-12)14(15)4-2-3-5-14;/h6-7H,2-5,15H2,1H3,(H2,16,22,23);1H.
What are the key properties of 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 403.85 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120854564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).