N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide

C18H28N2O2S — CID 146165335

IUPACN-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide
SMILESCCN(CC)[C@H](C#CCNS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C18H28N2O2S/c1-6-20(7-2)18(15(3)4)9-8-14-19-23(21,22)17-12-10-16(5)11-13-17/h10-13,15,18-19H,6-7,14H2,1-5H3/t18-/m1/s1
InChIKeySKXIPYPYJSLQIU-GOSISDBHSA-N
MW336.50 g/mol
LogP2.64
Rot. Bonds7

About N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide

N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 146165335) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID146165335
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC NameN-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide
SMILESCCN(CC)[C@H](C#CCNS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C18H28N2O2S/c1-6-20(7-2)18(15(3)4)9-8-14-19-23(21,22)17-12-10-16(5)11-13-17/h10-13,15,18-19H,6-7,14H2,1-5H3/t18-/m1/s1
InChIKeySKXIPYPYJSLQIU-GOSISDBHSA-N
XLogP2.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide (CID 146165335) is N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide is CCN(CC)[C@H](C#CCNS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is SKXIPYPYJSLQIU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-6-20(7-2)18(15(3)4)9-8-14-19-23(21,22)17-12-10-16(5)11-13-17/h10-13,15,18-19H,6-7,14H2,1-5H3/t18-/m1/s1.
What are the key properties of N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide?
N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 336.50 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-(diethylamino)-5-methylhex-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 146165335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).