N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide

C11H8BrClN2O4S2 — CID 61067754

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2cc(Br)cs2)c1
InChIInChI=1S/C11H8BrClN2O4S2/c12-7-3-9(20-6-7)5-14-21(18,19)11-4-8(15(16)17)1-2-10(11)13/h1-4,6,14H,5H2
InChIKeyLVURQMRKZZDLMN-UHFFFAOYSA-N
MW411.69 g/mol
LogP3.55
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide

N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide (PubChem CID 61067754) has the molecular formula C11H8BrClN2O4S2 and a molecular weight of 411.69 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
PubChem CID61067754
Molecular FormulaC11H8BrClN2O4S2
Molecular Weight411.69 g/mol
Exact Mass409.88
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2cc(Br)cs2)c1
InChIInChI=1S/C11H8BrClN2O4S2/c12-7-3-9(20-6-7)5-14-21(18,19)11-4-8(15(16)17)1-2-10(11)13/h1-4,6,14H,5H2
InChIKeyLVURQMRKZZDLMN-UHFFFAOYSA-N
XLogP3.55
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
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

5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-nitrobenzenesulfonamide
CID 61069071
2-chloro-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 61074126
2-chloro-5-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106415861
N-(2-bromoprop-2-enyl)-2-chloro-5-nitrobenzenesulfonamide
CID 113465015
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 7995386
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
2,4-dibromo-N-[(4-bromothiophen-2-yl)methyl]benzenesulfonamide
CID 47319560
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-5-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63711095
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide (CID 61067754) is N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide?
The InChIKey is LVURQMRKZZDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClN2O4S2/c12-7-3-9(20-6-7)5-14-21(18,19)11-4-8(15(16)17)1-2-10(11)13/h1-4,6,14H,5H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide?
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide has a molecular weight of 411.69 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61067754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).