3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide

C10H10N4O4S2 — CID 19594476

IUPAC3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
SMILESCn1ccnc1Sc1cc(S(N)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4S2/c1-13-5-4-12-10(13)19-9-6-7(20(11,17)18)2-3-8(9)14(15)16/h2-6H,1H3,(H2,11,17,18)
InChIKeyYJNIJOMMDUURML-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.13
Rot. Bonds4

About 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide

3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide (PubChem CID 19594476) has the molecular formula C10H10N4O4S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
PubChem CID19594476
Molecular FormulaC10H10N4O4S2
Molecular Weight314.35 g/mol
Exact Mass314.01
IUPAC Name3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide
SMILESCn1ccnc1Sc1cc(S(N)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10N4O4S2/c1-13-5-4-12-10(13)19-9-6-7(20(11,17)18)2-3-8(9)14(15)16/h2-6H,1H3,(H2,11,17,18)
InChIKeyYJNIJOMMDUURML-UHFFFAOYSA-N
XLogP1.13
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

4-amino-3-(1-methylimidazol-2-yl)sulfanylbenzenesulfonamide
CID 70273184
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
(3R)-3-methyl-1-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]sulfonylpiperidine
CID 9282756
4-[[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-3-nitrobenzenesulfonamide
CID 25372695
3-nitro-4-pyridin-4-ylsulfanylbenzenesulfonamide
CID 133411072
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 4787110
(4-bromophenyl)-[2-(1-methylimidazol-2-yl)sulfanyl-5-nitrophenyl]methanone
CID 1332599
(3E)-1-methyl-3-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]indol-2-one
CID 6307677
6-(1-methylimidazol-2-yl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81439467
N-(2-methoxyphenyl)-4-[2-[[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 4830838
3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-1-naphthalen-2-ylprop-2-en-1-one;hydrochloride
CID 71903071
3-hydroxy-N-[(Z)-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]naphthalene-2-carboxamide
CID 5435293

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide?
The IUPAC name of 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide (CID 19594476) is 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide is Cn1ccnc1Sc1cc(S(N)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide?
The InChIKey is YJNIJOMMDUURML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S2/c1-13-5-4-12-10(13)19-9-6-7(20(11,17)18)2-3-8(9)14(15)16/h2-6H,1H3,(H2,11,17,18).
What are the key properties of 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide?
3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide has a molecular weight of 314.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylimidazol-2-yl)sulfanyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 19594476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).