2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate

C35H44ClN5O4S — CID 54114437

IUPAC2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate
SMILESCCCCCCCCCCCC(CCC(C)Cl)OC(=O)NC(=O)c1cc(Sc2nnnn2-c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C35H44ClN5O4S/c1-3-4-5-6-7-8-9-10-14-19-27(23-22-25(2)36)45-35(44)37-33(43)30-24-31(28-20-15-16-21-29(28)32(30)42)46-34-38-39-40-41(34)26-17-12-11-13-18-26/h11-13,15-18,20-21,24-25,27,42H,3-10,14,19,22-23H2,1-2H3,(H,37,43,44)
InChIKeyNJJARBDWHUMYAK-UHFFFAOYSA-N
MW666.29 g/mol
LogP9.24
Rot. Bonds18

About 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate

2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate (PubChem CID 54114437) has the molecular formula C35H44ClN5O4S and a molecular weight of 666.29 g/mol. Its IUPAC name is 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate.

Molecular Properties

Compound Name2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate
PubChem CID54114437
Molecular FormulaC35H44ClN5O4S
Molecular Weight666.29 g/mol
Exact Mass665.28
IUPAC Name2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate
SMILESCCCCCCCCCCCC(CCC(C)Cl)OC(=O)NC(=O)c1cc(Sc2nnnn2-c2ccccc2)c2ccccc2c1O
InChIInChI=1S/C35H44ClN5O4S/c1-3-4-5-6-7-8-9-10-14-19-27(23-22-25(2)36)45-35(44)37-33(43)30-24-31(28-20-15-16-21-29(28)32(30)42)46-34-38-39-40-41(34)26-17-12-11-13-18-26/h11-13,15-18,20-21,24-25,27,42H,3-10,14,19,22-23H2,1-2H3,(H,37,43,44)
InChIKeyNJJARBDWHUMYAK-UHFFFAOYSA-N
XLogP9.24
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.29
LogP ≤ 59.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-N-(2-methoxyphenyl)-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 70947401
N-dodecyl-1-hydroxy-4-[(5-nonyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]naphthalene-2-carboxamide
CID 3283866
[4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenyl] [5-hydroxy-6-[(4-tetradecoxyphenyl)carbamoyl]naphthalen-1-yl]sulfanylformate
CID 20818391
4-(amino-hydroxy-oxo-phenyl-lambda6-sulfanyl)-1-hydroxy-N-octyl-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carboxamide
CID 18724986
1-hydroxy-N-(2-hydroxy-5-methylphenyl)-4-[2-nitro-4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]phenoxy]naphthalene-2-carboxamide;tridecane
CID 91397835
(1-dodecoxy-1-oxopropan-2-yl) 3-[[4-[1-[3-[[N-(benzenesulfonyl)-4-(2-formylhydrazinyl)anilino]carbamoylamino]phenyl]tetrazol-5-yl]sulfanyl-1-hydroxynaphthalene-2-carbonyl]amino]-4-chlorobenzoate
CID 57177365
3-(4-chlorophenyl)sulfanyl-2-dodecylsulfanyl-5-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 3817570
2-methyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanoic acid
CID 43538118
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
4-fluoro-N-[4-hydroxy-3-(1-phenyltetrazol-5-yl)sulfanylnaphthalen-1-yl]benzenesulfonamide
CID 4826347
5-hexadecylsulfanyl-3-phenylsulfanyl-2-(1-phenyltetrazol-5-yl)sulfanylbenzene-1,4-diol
CID 135800648
ethyl 2-fluoro-2-(1-phenyltetrazol-5-yl)sulfanylacetate
CID 79357235

Frequently Asked Questions

What is the IUPAC name of 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate?
The IUPAC name of 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate (CID 54114437) is 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate.
What is the SMILES notation for 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate?
The canonical SMILES for 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate is CCCCCCCCCCCC(CCC(C)Cl)OC(=O)NC(=O)c1cc(Sc2nnnn2-c2ccccc2)c2ccccc2c1O.
What is the InChIKey of 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate?
The InChIKey is NJJARBDWHUMYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O4S/c1-3-4-5-6-7-8-9-10-14-19-27(23-22-25(2)36)45-35(44)37-33(43)30-24-31(28-20-15-16-21-29(28)32(30)42)46-34-38-39-40-41(34)26-17-12-11-13-18-26/h11-13,15-18,20-21,24-25,27,42H,3-10,14,19,22-23H2,1-2H3,(H,37,43,44).
What are the key properties of 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate?
2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate has a molecular weight of 666.29 g/mol, XLogP of 9.24, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexadecan-5-yl N-[1-hydroxy-4-(1-phenyltetrazol-5-yl)sulfanylnaphthalene-2-carbonyl]carbamate is sourced from PubChem (CID 54114437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).