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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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).