N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide

C16H28ClNO2S — CID 116814870

IUPACN-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28ClNO2S/c17-4-1-2-6-21(19,20)18-5-3-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,18H,1-12H2
InChIKeyIOVNOWXYBDJTBY-UHFFFAOYSA-N
MW333.93 g/mol
LogP3.53
Rot. Bonds8

About N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide

N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide (PubChem CID 116814870) has the molecular formula C16H28ClNO2S and a molecular weight of 333.93 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide
PubChem CID116814870
Molecular FormulaC16H28ClNO2S
Molecular Weight333.93 g/mol
Exact Mass333.15
IUPAC NameN-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide
SMILESO=S(=O)(CCCCCl)NCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H28ClNO2S/c17-4-1-2-6-21(19,20)18-5-3-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,18H,1-12H2
InChIKeyIOVNOWXYBDJTBY-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[2-(1-adamantyl)ethyl]-1-chloromethanesulfonamide
CID 55244293
4-chloro-N-(3-cyclopropylpropyl)butane-1-sulfonamide
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4-chloro-N-(3-cyclopentylpropyl)butane-1-sulfonamide
CID 105055639
6-chloro-N-pentylhexane-1-sulfonamide
CID 57134163
4-chloro-N-pent-4-ynylbutane-1-sulfonamide
CID 105055836
4-chloro-N-(2-piperidin-1-ylethyl)butane-1-sulfonamide
CID 116816051
4-chloro-N-[(1-propylcyclopropyl)methyl]butane-1-sulfonamide
CID 105055894
4-chloro-N-(2-methylsulfinylethyl)butane-1-sulfonamide
CID 116816542
4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
CID 114516550
N-(2-aminoethyl)-3-chloropropane-1-sulfonamide
CID 61248217
3-chloro-N-(3-methylbutyl)propane-1-sulfonamide
CID 43654031
4-chloro-N-(3-methylsulfinylpropyl)butane-1-sulfonamide
CID 116816553

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide (CID 116814870) is N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide is O=S(=O)(CCCCCl)NCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide?
The InChIKey is IOVNOWXYBDJTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO2S/c17-4-1-2-6-21(19,20)18-5-3-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,18H,1-12H2.
What are the key properties of N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide?
N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide has a molecular weight of 333.93 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-4-chlorobutane-1-sulfonamide is sourced from PubChem (CID 116814870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).