5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide

C9H16ClN3O3S2 — CID 103834891

IUPAC5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCSCCCO)c1Cl
InChIInChI=1S/C9H16ClN3O3S2/c1-13-7-11-9(8(13)10)18(15,16)12-3-6-17-5-2-4-14/h7,12,14H,2-6H2,1H3
InChIKeyFXZDSEIMLUZDMD-UHFFFAOYSA-N
MW313.83 g/mol
LogP0.47
Rot. Bonds8

About 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide

5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 103834891) has the molecular formula C9H16ClN3O3S2 and a molecular weight of 313.83 g/mol. Its IUPAC name is 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID103834891
Molecular FormulaC9H16ClN3O3S2
Molecular Weight313.83 g/mol
Exact Mass313.03
IUPAC Name5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCSCCCO)c1Cl
InChIInChI=1S/C9H16ClN3O3S2/c1-13-7-11-9(8(13)10)18(15,16)12-3-6-17-5-2-4-14/h7,12,14H,2-6H2,1H3
InChIKeyFXZDSEIMLUZDMD-UHFFFAOYSA-N
XLogP0.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-methylimidazole-4-sulfonamide
CID 104858884
5-chloro-N-(1,1-dioxothiolan-3-yl)-1-methylimidazole-4-sulfonamide
CID 43415244
5-chloro-N-(3-methoxypropyl)-1-methylimidazole-4-sulfonamide
CID 43415255
5-chloro-N-(3-ethoxypropyl)-1-methylimidazole-4-sulfonamide
CID 43415277
5-chloro-N-(1,1-dioxothian-4-yl)-1-methylimidazole-4-sulfonamide
CID 43615157
5-chloro-1-methyl-N-[3-(2-methylpropoxy)propyl]imidazole-4-sulfonamide
CID 46457804
5-chloro-1-methyl-N-(3-propan-2-yloxypropyl)imidazole-4-sulfonamide
CID 47164739
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-1-methylimidazole-4-sulfonamide
CID 47165013
5-chloro-1-methyl-N-(3-methylsulfonylpropyl)imidazole-4-sulfonamide
CID 47298812
N-(2-butoxyethyl)-5-chloro-1-methylimidazole-4-sulfonamide
CID 47350547
5-chloro-N-(3-methoxy-2-methylpropyl)-1-methylimidazole-4-sulfonamide
CID 47429832
5-chloro-1-methyl-N-(2-methylsulfanylethyl)imidazole-4-sulfonamide
CID 60745343

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide (CID 103834891) is 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCSCCCO)c1Cl.
What is the InChIKey of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is FXZDSEIMLUZDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3S2/c1-13-7-11-9(8(13)10)18(15,16)12-3-6-17-5-2-4-14/h7,12,14H,2-6H2,1H3.
What are the key properties of 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide?
5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 313.83 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 103834891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).