N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide

C12H14N2O4S — CID 114419090

IUPACN-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C12H14N2O4S/c1-5-9(3)13-19(17,18)12-7-11(14(15)16)6-8(2)10(12)4/h1,6-7,9,13H,2-4H3
InChIKeyUGOHGLQNOSMQJX-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.51
Rot. Bonds4

About N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide

N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 114419090) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID114419090
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC NameN-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESC#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C
InChIInChI=1S/C12H14N2O4S/c1-5-9(3)13-19(17,18)12-7-11(14(15)16)6-8(2)10(12)4/h1,6-7,9,13H,2-4H3
InChIKeyUGOHGLQNOSMQJX-UHFFFAOYSA-N
XLogP1.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxypropan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 45351483
N-but-3-yn-2-yl-2-methoxy-5-nitrobenzenesulfonamide
CID 114419146
N-(4-hydroxybutan-2-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115477818
N-but-3-yn-2-yl-4-fluoro-2-methyl-5-nitrobenzenesulfonamide
CID 114416454
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
N-(cyclopentylmethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 43066033
5-amino-N-but-3-yn-2-yl-2-methylbenzenesulfonamide
CID 114414706
N-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
N-[(1-hydroxycyclobutyl)methyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115753903
N-(1-cyanoethyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61122051

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 114419090) is N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide is C#CC(C)NS(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C.
What is the InChIKey of N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is UGOHGLQNOSMQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-5-9(3)13-19(17,18)12-7-11(14(15)16)6-8(2)10(12)4/h1,6-7,9,13H,2-4H3.
What are the key properties of N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 282.32 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114419090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).