5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide

C12H11ClN2O5S2 — CID 146421957

IUPAC5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)cc1
InChIInChI=1S/C12H11ClN2O5S2/c1-20-9-4-2-8(3-5-9)7-14-22(18,19)11-6-10(15(16)17)12(13)21-11/h2-6,14H,7H2,1H3
InChIKeyKPNCXWKJMJSBNR-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.80
Rot. Bonds6

About 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide

5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 146421957) has the molecular formula C12H11ClN2O5S2 and a molecular weight of 362.82 g/mol. Its IUPAC name is 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID146421957
Molecular FormulaC12H11ClN2O5S2
Molecular Weight362.82 g/mol
Exact Mass361.98
IUPAC Name5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)cc1
InChIInChI=1S/C12H11ClN2O5S2/c1-20-9-4-2-8(3-5-9)7-14-22(18,19)11-6-10(15(16)17)12(13)21-11/h2-6,14H,7H2,1H3
InChIKeyKPNCXWKJMJSBNR-UHFFFAOYSA-N
XLogP2.80
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-4-nitro-N-(pyridin-4-ylmethyl)thiophene-2-sulfonamide
CID 80742367
4-amino-5-chloro-N-[(4-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 146421787
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
5-chloro-N-(2-methoxypropyl)-4-nitrothiophene-2-sulfonamide
CID 102697574
5-amino-N-[(4-chlorophenyl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80745499
5-chloro-N-(4-methoxybutyl)-4-nitrothiophene-2-sulfonamide
CID 80741978
5-chloro-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80741842
5-chloro-N-(2-chloroethyl)-4-nitrothiophene-2-sulfonamide
CID 80742265
5-chloro-N-[(4-methylthiophen-3-yl)methyl]-4-nitrothiophene-2-sulfonamide
CID 80742321
5-chloro-N-(2-iodoethyl)-4-nitrothiophene-2-sulfonamide
CID 106442151
N-(2-aminopropyl)-5-chloro-4-nitrothiophene-2-sulfonamide
CID 80742338
5-chloro-N-[2-(ethylamino)ethyl]-4-nitrothiophene-2-sulfonamide
CID 80742406

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide (CID 146421957) is 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide is COc1ccc(CNS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is KPNCXWKJMJSBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5S2/c1-20-9-4-2-8(3-5-9)7-14-22(18,19)11-6-10(15(16)17)12(13)21-11/h2-6,14H,7H2,1H3.
What are the key properties of 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 362.82 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4-methoxyphenyl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 146421957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).