N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide

C12H18N2O4S — CID 17410019

IUPACN-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC(C)(C)C)c1C
InChIInChI=1S/C12H18N2O4S/c1-8-6-10(14(15)16)7-11(9(8)2)19(17,18)13-12(3,4)5/h6-7,13H,1-5H3
InChIKeyVLGCYPFFJNFNEL-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.29
Rot. Bonds3

About N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide

N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 17410019) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID17410019
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)NC(C)(C)C)c1C
InChIInChI=1S/C12H18N2O4S/c1-8-6-10(14(15)16)7-11(9(8)2)19(17,18)13-12(3,4)5/h6-7,13H,1-5H3
InChIKeyVLGCYPFFJNFNEL-UHFFFAOYSA-N
XLogP2.29
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-tert-butyl-3-chloro-2-hydroxy-5-nitrobenzenesulfonamide
CID 19966612
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2,3-dimethyl-5-nitro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715012
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 114419090
N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-cyclopentyloxy-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 83231807

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 17410019) is N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)NC(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is VLGCYPFFJNFNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8-6-10(14(15)16)7-11(9(8)2)19(17,18)13-12(3,4)5/h6-7,13H,1-5H3.
What are the key properties of N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 17410019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).