3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide

C31H36ClN3O8S — CID 67172021

IUPAC3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCC(C)CN(c1ccc(CC[C@H](C)NC(=O)c2cc(Cl)cc(O[C@H]3CCOC3)c2)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H36ClN3O8S/c1-20(2)18-34(44(40,41)28-9-7-25(8-10-28)35(38)39)29-11-6-22(14-30(29)36)5-4-21(3)33-31(37)23-15-24(32)17-27(16-23)43-26-12-13-42-19-26/h6-11,14-17,20-21,26,36H,4-5,12-13,18-19H2,1-3H3,(H,33,37)/t21-,26-/m0/s1
InChIKeyZFLDKLLWLRKANM-LVXARBLLSA-N
MW646.16 g/mol
LogP5.72
Rot. Bonds13

About 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide

3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide (PubChem CID 67172021) has the molecular formula C31H36ClN3O8S and a molecular weight of 646.16 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide
PubChem CID67172021
Molecular FormulaC31H36ClN3O8S
Molecular Weight646.16 g/mol
Exact Mass645.19
IUPAC Name3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide
SMILESCC(C)CN(c1ccc(CC[C@H](C)NC(=O)c2cc(Cl)cc(O[C@H]3CCOC3)c2)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H36ClN3O8S/c1-20(2)18-34(44(40,41)28-9-7-25(8-10-28)35(38)39)29-11-6-22(14-30(29)36)5-4-21(3)33-31(37)23-15-24(32)17-27(16-23)43-26-12-13-42-19-26/h6-11,14-17,20-21,26,36H,4-5,12-13,18-19H2,1-3H3,(H,33,37)/t21-,26-/m0/s1
InChIKeyZFLDKLLWLRKANM-LVXARBLLSA-N
XLogP5.72
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.16
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The IUPAC name of 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide (CID 67172021) is 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The canonical SMILES for 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide is CC(C)CN(c1ccc(CC[C@H](C)NC(=O)c2cc(Cl)cc(O[C@H]3CCOC3)c2)cc1O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
The InChIKey is ZFLDKLLWLRKANM-LVXARBLLSA-N. The full InChI is InChI=1S/C31H36ClN3O8S/c1-20(2)18-34(44(40,41)28-9-7-25(8-10-28)35(38)39)29-11-6-22(14-30(29)36)5-4-21(3)33-31(37)23-15-24(32)17-27(16-23)43-26-12-13-42-19-26/h6-11,14-17,20-21,26,36H,4-5,12-13,18-19H2,1-3H3,(H,33,37)/t21-,26-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide?
3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide has a molecular weight of 646.16 g/mol, XLogP of 5.72, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-4-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]phenyl]butan-2-yl]-5-[(3S)-oxolan-3-yl]oxybenzamide is sourced from PubChem (CID 67172021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).