N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide

C18H18ClNO2S — CID 134875223

IUPACN-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
SMILESC=C/C(Cl)=C/N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18ClNO2S/c1-3-17(19)14-20(13-16-7-5-4-6-8-16)23(21,22)18-11-9-15(2)10-12-18/h3-12,14H,1,13H2,2H3/b17-14-
InChIKeyGWTHGNPNJPCBMR-VKAVYKQESA-N
MW347.87 g/mol
LogP4.45
Rot. Bonds6

About N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide (PubChem CID 134875223) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
PubChem CID134875223
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC NameN-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
SMILESC=C/C(Cl)=C/N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H18ClNO2S/c1-3-17(19)14-20(13-16-7-5-4-6-8-16)23(21,22)18-11-9-15(2)10-12-18/h3-12,14H,1,13H2,2H3/b17-14-
InChIKeyGWTHGNPNJPCBMR-VKAVYKQESA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
N-benzyl-4-methyl-N-[(E)-2-tributylstannylethenyl]benzenesulfonamide
CID 177483616
ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
CID 25198339
N-(2-benzylprop-2-enyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 154709075
4-methyl-N-(2-phenylethyl)-N-[(E)-prop-1-enyl]benzenesulfonamide
CID 101156823
N-benzyl-N-(3-hydroxyprop-1-ynyl)-4-methylbenzenesulfonamide
CID 101479028
N-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 56647729
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
N-benzyl-4-methyl-N-(3-methyl-1-phenylbut-3-en-2-yl)benzenesulfonamide
CID 14811520

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide (CID 134875223) is N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide is C=C/C(Cl)=C/N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is GWTHGNPNJPCBMR-VKAVYKQESA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-3-17(19)14-20(13-16-7-5-4-6-8-16)23(21,22)18-11-9-15(2)10-12-18/h3-12,14H,1,13H2,2H3/b17-14-.
What are the key properties of N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 347.87 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 134875223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).