4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide

C8H18ClNO3S2 — CID 116816553

IUPAC4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
SMILESCS(=O)CCCNS(=O)(=O)CCCCCl
InChIInChI=1S/C8H18ClNO3S2/c1-14(11)7-4-6-10-15(12,13)8-3-2-5-9/h10H,2-8H2,1H3
InChIKeyDZTGCSCCDTWCCQ-UHFFFAOYSA-N
MW275.82 g/mol
LogP0.69
Rot. Bonds9

About 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide

4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide (PubChem CID 116816553) has the molecular formula C8H18ClNO3S2 and a molecular weight of 275.82 g/mol. Its IUPAC name is 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
PubChem CID116816553
Molecular FormulaC8H18ClNO3S2
Molecular Weight275.82 g/mol
Exact Mass275.04
IUPAC Name4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
SMILESCS(=O)CCCNS(=O)(=O)CCCCCl
InChIInChI=1S/C8H18ClNO3S2/c1-14(11)7-4-6-10-15(12,13)8-3-2-5-9/h10H,2-8H2,1H3
InChIKeyDZTGCSCCDTWCCQ-UHFFFAOYSA-N
XLogP0.69
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.82
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
CID 116816542
N-(3-methylsulfinylpropyl)ethanesulfonamide
CID 115632046
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
N-(6-chlorohexyl)-2-methylsulfonylethanesulfonamide
CID 107849083
4-chloro-N-(3-cyclopropylpropyl)butane-1-sulfonamide
CID 116816598
3-(4-chlorobutylsulfonylamino)-N-methylpropanamide
CID 116816081
4-chloro-N-(2-piperidin-1-ylethyl)butane-1-sulfonamide
CID 116816051
N-(2-butoxyethyl)-4-chlorobutane-1-sulfonamide
CID 116815923
4-chloro-N-(3-methylsulfanylbutyl)butane-1-sulfonamide
CID 116816563
4-chloro-N-(3-cyclopentylpropyl)butane-1-sulfonamide
CID 105055639
3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]propane-1-sulfonamide
CID 61250445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide (CID 116816553) is 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide is CS(=O)CCCNS(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide?
The InChIKey is DZTGCSCCDTWCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNO3S2/c1-14(11)7-4-6-10-15(12,13)8-3-2-5-9/h10H,2-8H2,1H3.
What are the key properties of 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide?
4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide has a molecular weight of 275.82 g/mol, XLogP of 0.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide is sourced from PubChem (CID 116816553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).