N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide

C11H17N3O4S — CID 104873357

IUPACN-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N[C@H](C)CN)cc1C
InChIInChI=1S/C11H17N3O4S/c1-7-4-10(14(15)16)11(5-8(7)2)19(17,18)13-9(3)6-12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1
InChIKeyYXSNDLHMNCPICG-SECBINFHSA-N
MW287.34 g/mol
LogP0.84
Rot. Bonds5

About N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide

N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide (PubChem CID 104873357) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
PubChem CID104873357
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N[C@H](C)CN)cc1C
InChIInChI=1S/C11H17N3O4S/c1-7-4-10(14(15)16)11(5-8(7)2)19(17,18)13-9(3)6-12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1
InChIKeyYXSNDLHMNCPICG-SECBINFHSA-N
XLogP0.84
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
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

N-[(2R)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzenesulfonamide
CID 98542426
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051
N-(1-aminopropan-2-yl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742339
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
4-amino-N-[1-(dimethylamino)propan-2-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 82940774
N-[(2S)-1-aminopropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 68919996
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922
N-(2-amino-2-phenylethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 119976158
4-fluoro-N-(1-hydroxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 43502280
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide (CID 104873357) is N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N[C@H](C)CN)cc1C.
What is the InChIKey of N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
The InChIKey is YXSNDLHMNCPICG-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-7-4-10(14(15)16)11(5-8(7)2)19(17,18)13-9(3)6-12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1.
What are the key properties of N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-aminopropan-2-yl]-4,5-dimethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 104873357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).