(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate

C43H45Cl6N5O4S — CID 135960887

IUPAC(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C(=O)C2Sc2ccccc2NC(=O)Oc2ccc(C)cc2)c1
InChIInChI=1S/C43H45Cl6N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-33(55)50-27-21-24-29(44)31(25-27)51-41-40(42(56)54(53-41)39-37(48)35(46)34(45)36(47)38(39)49)59-32-17-15-14-16-30(32)52-43(57)58-28-22-19-26(2)20-23-28/h14-17,19-25,40H,3-13,18H2,1-2H3,(H,50,55)(H,51,53)(H,52,57)
InChIKeyZNFMZDQZDBISRV-UHFFFAOYSA-N
MW940.65 g/mol
LogP14.91
Rot. Bonds19

About (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate

(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate (PubChem CID 135960887) has the molecular formula C43H45Cl6N5O4S and a molecular weight of 940.65 g/mol. Its IUPAC name is (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate.

Molecular Properties

Compound Name(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate
PubChem CID135960887
Molecular FormulaC43H45Cl6N5O4S
Molecular Weight940.65 g/mol
Exact Mass937.13
IUPAC Name(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C(=O)C2Sc2ccccc2NC(=O)Oc2ccc(C)cc2)c1
InChIInChI=1S/C43H45Cl6N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-33(55)50-27-21-24-29(44)31(25-27)51-41-40(42(56)54(53-41)39-37(48)35(46)34(45)36(47)38(39)49)59-32-17-15-14-16-30(32)52-43(57)58-28-22-19-26(2)20-23-28/h14-17,19-25,40H,3-13,18H2,1-2H3,(H,50,55)(H,51,53)(H,52,57)
InChIKeyZNFMZDQZDBISRV-UHFFFAOYSA-N
XLogP14.91
TPSA112.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.65
LogP ≤ 514.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate?
The IUPAC name of (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate (CID 135960887) is (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate.
What is the SMILES notation for (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate?
The canonical SMILES for (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\NN(c3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)C(=O)C2Sc2ccccc2NC(=O)Oc2ccc(C)cc2)c1.
What is the InChIKey of (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate?
The InChIKey is ZNFMZDQZDBISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45Cl6N5O4S/c1-3-4-5-6-7-8-9-10-11-12-13-18-33(55)50-27-21-24-29(44)31(25-27)51-41-40(42(56)54(53-41)39-37(48)35(46)34(45)36(47)38(39)49)59-32-17-15-14-16-30(32)52-43(57)58-28-22-19-26(2)20-23-28/h14-17,19-25,40H,3-13,18H2,1-2H3,(H,50,55)(H,51,53)(H,52,57).
What are the key properties of (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate?
(4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate has a molecular weight of 940.65 g/mol, XLogP of 14.91, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N-[2-[3-[2-chloro-5-(tetradecanoylamino)phenyl]imino-5-oxo-1-(2,3,4,5,6-pentachlorophenyl)pyrazolidin-4-yl]sulfanylphenyl]carbamate is sourced from PubChem (CID 135960887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).