[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate

C27H22ClN3O3S — CID 59544613

IUPAC[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
SMILESO=C(NCc1cnccc1Cl)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C27H22ClN3O3S/c28-22-14-15-29-16-21(22)17-30-27(33)34-25(18-6-2-1-3-7-18)19-10-12-20(13-11-19)26(32)31-23-8-4-5-9-24(23)35/h1-16,25,35H,17H2,(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyUSLQVHKFFHTDAR-VWLOTQADSA-N
MW504.01 g/mol
LogP6.29
Rot. Bonds7

About [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate

[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate (PubChem CID 59544613) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Name[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
PubChem CID59544613
Molecular FormulaC27H22ClN3O3S
Molecular Weight504.01 g/mol
Exact Mass503.11
IUPAC Name[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate
SMILESO=C(NCc1cnccc1Cl)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C27H22ClN3O3S/c28-22-14-15-29-16-21(22)17-30-27(33)34-25(18-6-2-1-3-7-18)19-10-12-20(13-11-19)26(32)31-23-8-4-5-9-24(23)35/h1-16,25,35H,17H2,(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyUSLQVHKFFHTDAR-VWLOTQADSA-N
XLogP6.29
TPSA80.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
The IUPAC name of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate (CID 59544613) is [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
The canonical SMILES for [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate is O=C(NCc1cnccc1Cl)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1.
What is the InChIKey of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
The InChIKey is USLQVHKFFHTDAR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c28-22-14-15-29-16-21(22)17-30-27(33)34-25(18-6-2-1-3-7-18)19-10-12-20(13-11-19)26(32)31-23-8-4-5-9-24(23)35/h1-16,25,35H,17H2,(H,30,33)(H,31,32)/t25-/m0/s1.
What are the key properties of [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate?
[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate has a molecular weight of 504.01 g/mol, XLogP of 6.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-[(4-chloro-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 59544613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).