N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide

C35H45Cl2NO3S — CID 132939137

IUPACN-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide
SMILESCCCCCCCCCCCCCC/C(=C\Cl)N(c1cccc2c(O/C(=C/Cl)c3ccccc3)cccc12)S(C)(=O)=O
InChIInChI=1S/C35H45Cl2NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-30(27-36)38(42(2,39)40)33-25-18-24-32-31(33)23-19-26-34(32)41-35(28-37)29-20-15-14-16-21-29/h14-16,18-21,23-28H,3-13,17,22H2,1-2H3/b30-27+,35-28+
InChIKeyVQGBJEDNGRMMJF-XAGSPXCVSA-N
MW630.72 g/mol
LogP11.39
Rot. Bonds19

About N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide

N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide (PubChem CID 132939137) has the molecular formula C35H45Cl2NO3S and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide
PubChem CID132939137
Molecular FormulaC35H45Cl2NO3S
Molecular Weight630.72 g/mol
Exact Mass629.25
IUPAC NameN-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide
SMILESCCCCCCCCCCCCCC/C(=C\Cl)N(c1cccc2c(O/C(=C/Cl)c3ccccc3)cccc12)S(C)(=O)=O
InChIInChI=1S/C35H45Cl2NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-30(27-36)38(42(2,39)40)33-25-18-24-32-31(33)23-19-26-34(32)41-35(28-37)29-20-15-14-16-21-29/h14-16,18-21,23-28H,3-13,17,22H2,1-2H3/b30-27+,35-28+
InChIKeyVQGBJEDNGRMMJF-XAGSPXCVSA-N
XLogP11.39
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-bromooct-1-en-2-yl]-N-phenylmethanesulfonamide
CID 154717635
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3-chloro-2-nonanoyloxyphenyl) nonanoate
CID 140675728
1-phenylheptadecan-1-one
CID 577626
10-O-naphthalen-1-yl 1-O-pentyl decanedioate
CID 91718885
[2-[methyl(2-methylideneoctanoyl)amino]phenyl] trifluoromethanesulfonate
CID 166437462
(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
CID 173404141
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
benzenesulfonyl docosanoate
CID 140514307
(2-benzoyloxy-3-butanoylphenyl) benzoate
CID 141250057

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide (CID 132939137) is N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide is CCCCCCCCCCCCCC/C(=C\Cl)N(c1cccc2c(O/C(=C/Cl)c3ccccc3)cccc12)S(C)(=O)=O.
What is the InChIKey of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
The InChIKey is VQGBJEDNGRMMJF-XAGSPXCVSA-N. The full InChI is InChI=1S/C35H45Cl2NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17-22-30(27-36)38(42(2,39)40)33-25-18-24-32-31(33)23-19-26-34(32)41-35(28-37)29-20-15-14-16-21-29/h14-16,18-21,23-28H,3-13,17,22H2,1-2H3/b30-27+,35-28+.
What are the key properties of N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide?
N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide has a molecular weight of 630.72 g/mol, XLogP of 11.39, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-chlorohexadec-1-en-2-yl]-N-[5-[(E)-2-chloro-1-phenylethenoxy]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 132939137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).