N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide

C22H34ClNO2S — CID 56648807

IUPACN-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide
SMILESC=CC/C(CCCCCCCCC)=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H34ClNO2S/c1-4-6-7-8-9-10-14-18-21(15-5-2)22(23)24(27(3,25)26)19-20-16-12-11-13-17-20/h5,11-13,16-17H,2,4,6-10,14-15,18-19H2,1,3H3/b22-21-
InChIKeyXXOYYMWBDXKJES-DQRAZIAOSA-N
MW412.04 g/mol
LogP6.62
Rot. Bonds14

About N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide

N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide (PubChem CID 56648807) has the molecular formula C22H34ClNO2S and a molecular weight of 412.04 g/mol. Its IUPAC name is N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide
PubChem CID56648807
Molecular FormulaC22H34ClNO2S
Molecular Weight412.04 g/mol
Exact Mass411.20
IUPAC NameN-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide
SMILESC=CC/C(CCCCCCCCC)=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C22H34ClNO2S/c1-4-6-7-8-9-10-14-18-21(15-5-2)22(23)24(27(3,25)26)19-20-16-12-11-13-17-20/h5,11-13,16-17H,2,4,6-10,14-15,18-19H2,1,3H3/b22-21-
InChIKeyXXOYYMWBDXKJES-DQRAZIAOSA-N
XLogP6.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.04
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[(1E)-1-chloro-4-methyl-2-phenylpenta-1,4-dienyl]methanesulfonamide
CID 56648636
N-benzyl-N-[(1Z)-1-(4-methylphenyl)-2-phenylpenta-1,4-dienyl]methanesulfonamide
CID 56648632
1,1'-biphenyl;bis(N,N-dimethylmethanesulfonamide);methane;naphthalene;bis(tridecane)
CID 158984698
N-benzyl-2-chloro-N-methylsulfonylacetamide
CID 83381162
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
[4-[[benzyl(octanoyl)amino]methyl]phenyl] methanesulfonate
CID 3602484
trimethyl-[(Z)-1-phenyl-2-prop-2-enylhex-1-enyl]silane
CID 102246919
1,1'-biphenyl;heptadecan-9-one
CID 19613965
N-[(Z)-1-bromooct-1-en-2-yl]-N-phenylmethanesulfonamide
CID 154717635
1-[benzyl(3,6-dioxododecyl)amino]dodecane-3,6-dione
CID 172835899
N-benzyl-N-pentylprop-2-enamide
CID 176825792
N-benzyl-4-methyl-N-[(E)-5-phenylundec-4-en-4-yl]benzenesulfonamide
CID 134922780

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide (CID 56648807) is N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide is C=CC/C(CCCCCCCCC)=C(\Cl)N(Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide?
The InChIKey is XXOYYMWBDXKJES-DQRAZIAOSA-N. The full InChI is InChI=1S/C22H34ClNO2S/c1-4-6-7-8-9-10-14-18-21(15-5-2)22(23)24(27(3,25)26)19-20-16-12-11-13-17-20/h5,11-13,16-17H,2,4,6-10,14-15,18-19H2,1,3H3/b22-21-.
What are the key properties of N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide?
N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide has a molecular weight of 412.04 g/mol, XLogP of 6.62, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(Z)-1-chloro-2-prop-2-enylundec-1-enyl]methanesulfonamide is sourced from PubChem (CID 56648807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).