N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide

C18H22N2O5S2 — CID 646302

IUPACN,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESCC#CCN(CC#CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-3-5-11-19(12-6-4-2)26(21,22)17-7-9-18(10-8-17)27(23,24)20-13-15-25-16-14-20/h7-10H,11-16H2,1-2H3
InChIKeyRLZXKJVIGXZTNV-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.74
Rot. Bonds6

About N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide

N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide (PubChem CID 646302) has the molecular formula C18H22N2O5S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
PubChem CID646302
Molecular FormulaC18H22N2O5S2
Molecular Weight410.52 g/mol
Exact Mass410.10
IUPAC NameN,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide
SMILESCC#CCN(CC#CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C18H22N2O5S2/c1-3-5-11-19(12-6-4-2)26(21,22)17-7-9-18(10-8-17)27(23,24)20-13-15-25-16-14-20/h7-10H,11-16H2,1-2H3
InChIKeyRLZXKJVIGXZTNV-UHFFFAOYSA-N
XLogP0.74
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 631492
N-benzyl-N-ethyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 1167021
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
4-(4-methylsulfanylphenyl)sulfonylmorpholine
CID 967774
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
N-(2,5-dimethylphenyl)-N-methyl-4-morpholin-4-ylsulfonylbenzenesulfonamide
CID 55890930
4-(4-ethenylphenyl)sulfonylmorpholine
CID 175115555
N-methyl-4-morpholin-4-ylsulfonyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978600
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
2-[4-(diethylsulfamoyl)phenoxy]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 28562560
N-[4-(diethylsulfamoyl)phenyl]-2-(N-methylsulfonyl-4-morpholin-4-ylsulfonylanilino)acetamide
CID 43900101

Frequently Asked Questions

What is the IUPAC name of N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The IUPAC name of N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide (CID 646302) is N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide is CC#CCN(CC#CC)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
The InChIKey is RLZXKJVIGXZTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S2/c1-3-5-11-19(12-6-4-2)26(21,22)17-7-9-18(10-8-17)27(23,24)20-13-15-25-16-14-20/h7-10H,11-16H2,1-2H3.
What are the key properties of N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide?
N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide has a molecular weight of 410.52 g/mol, XLogP of 0.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(but-2-ynyl)-4-morpholin-4-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 646302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).