4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide

C11H11ClN2O4S — CID 106221026

IUPAC4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O4S/c1-2-3-4-7-13-19(17,18)9-5-6-10(12)11(8-9)14(15)16/h1,5-6,8,13H,3-4,7H2
InChIKeyHVFGGKVRHRCASM-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.94
Rot. Bonds6

About 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide

4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide (PubChem CID 106221026) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
PubChem CID106221026
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O4S/c1-2-3-4-7-13-19(17,18)9-5-6-10(12)11(8-9)14(15)16/h1,5-6,8,13H,3-4,7H2
InChIKeyHVFGGKVRHRCASM-UHFFFAOYSA-N
XLogP1.94
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.94
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-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-N-hex-5-ynylbenzenesulfonamide
CID 103756879
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
[(4-chloro-3-nitrophenyl)sulfonylamino]methylphosphonic acid
CID 22179300
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117
3,4-difluoro-N-hex-5-ynylbenzenesulfonamide
CID 113255956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide (CID 106221026) is 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is HVFGGKVRHRCASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c1-2-3-4-7-13-19(17,18)9-5-6-10(12)11(8-9)14(15)16/h1,5-6,8,13H,3-4,7H2.
What are the key properties of 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide?
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 302.74 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 106221026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).