4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide

C12H13ClN2O4S — CID 103816255

IUPAC4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H13ClN2O4S/c1-3-4-5-6-14-20(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h1,7-8,14H,4-6H2,2H3
InChIKeyNHECOMZTCDELTG-UHFFFAOYSA-N
MW316.77 g/mol
LogP2.25
Rot. Bonds6

About 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide

4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide (PubChem CID 103816255) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
PubChem CID103816255
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C
InChIInChI=1S/C12H13ClN2O4S/c1-3-4-5-6-14-20(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h1,7-8,14H,4-6H2,2H3
InChIKeyNHECOMZTCDELTG-UHFFFAOYSA-N
XLogP2.25
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
4-chloro-2-methyl-5-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115741692
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
4-chloro-N-hex-1-yn-3-yl-2-methyl-5-nitrobenzenesulfonamide
CID 106898869
2,4-difluoro-N-hex-5-ynyl-5-nitrobenzenesulfonamide
CID 106210011
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
ethyl 2-[(4-chloro-2-methyl-5-nitrophenyl)sulfonylamino]acetate
CID 80719162
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-N-(2-hydroxypentyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115754467

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide (CID 103816255) is 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1cc([N+](=O)[O-])c(Cl)cc1C.
What is the InChIKey of 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is NHECOMZTCDELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c1-3-4-5-6-14-20(18,19)12-8-11(15(16)17)10(13)7-9(12)2/h1,7-8,14H,4-6H2,2H3.
What are the key properties of 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide?
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 316.77 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 103816255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).