5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide

C10H10ClN3O4S3 — CID 80735745

IUPAC5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)cs1
InChIInChI=1S/C10H10ClN3O4S3/c1-6-12-7(5-19-6)4-13(2)21(17,18)9-3-8(14(15)16)10(11)20-9/h3,5H,4H2,1-2H3
InChIKeyZGWYISWSJZVJON-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.90
Rot. Bonds5

About 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide

5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide (PubChem CID 80735745) has the molecular formula C10H10ClN3O4S3 and a molecular weight of 367.86 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
PubChem CID80735745
Molecular FormulaC10H10ClN3O4S3
Molecular Weight367.86 g/mol
Exact Mass366.95
IUPAC Name5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide
SMILESCc1nc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)cs1
InChIInChI=1S/C10H10ClN3O4S3/c1-6-12-7(5-19-6)4-13(2)21(17,18)9-3-8(14(15)16)10(11)20-9/h3,5H,4H2,1-2H3
InChIKeyZGWYISWSJZVJON-UHFFFAOYSA-N
XLogP2.90
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]thiophene-2-sulfonamide
CID 47454541
5-chloro-N-methyl-N-(3-methylbutyl)-4-nitrothiophene-2-sulfonamide
CID 80742645
5-chloro-N-(cyclohexylmethyl)-N-methyl-4-nitrothiophene-2-sulfonamide
CID 112729909
N-(3-amino-2,2-dimethylpropyl)-5-chloro-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742614
5-chloro-N-cyclopropyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80741766
methyl 2-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]acetate
CID 80742032
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566
4-(aminomethyl)-3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 107091430
5-chloro-N-cyclohexyl-N-methyl-4-nitrothiophene-2-sulfonamide
CID 80742364
3-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106915188
2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 80698264
3-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzamide
CID 82778780

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide (CID 80735745) is 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide is Cc1nc(CN(C)S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)s2)cs1.
What is the InChIKey of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
The InChIKey is ZGWYISWSJZVJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4S3/c1-6-12-7(5-19-6)4-13(2)21(17,18)9-3-8(14(15)16)10(11)20-9/h3,5H,4H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide?
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide has a molecular weight of 367.86 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrothiophene-2-sulfonamide is sourced from PubChem (CID 80735745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).