N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide

C31H32F3N7O5S — CID 72943968

IUPACN-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)[C@H](CCCC/N=C(\N)NO)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H32F3N7O5S/c1-20-10-12-21(13-11-20)26-19-27(31(32,33)34)38-41(26)23-14-16-24(17-15-23)47(45,46)40-29(43)25(9-5-6-18-36-30(35)39-44)37-28(42)22-7-3-2-4-8-22/h2-4,7-8,10-17,19,25,44H,5-6,9,18H2,1H3,(H,37,42)(H,40,43)(H3,35,36,39)/t25-/m0/s1
InChIKeyVXSCHNCHHRJIEZ-VWLOTQADSA-N
MW671.70 g/mol
LogP3.93
Rot. Bonds12

About N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide

N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide (PubChem CID 72943968) has the molecular formula C31H32F3N7O5S and a molecular weight of 671.70 g/mol. Its IUPAC name is N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide
PubChem CID72943968
Molecular FormulaC31H32F3N7O5S
Molecular Weight671.70 g/mol
Exact Mass671.21
IUPAC NameN-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)[C@H](CCCC/N=C(\N)NO)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H32F3N7O5S/c1-20-10-12-21(13-11-20)26-19-27(31(32,33)34)38-41(26)23-14-16-24(17-15-23)47(45,46)40-29(43)25(9-5-6-18-36-30(35)39-44)37-28(42)22-7-3-2-4-8-22/h2-4,7-8,10-17,19,25,44H,5-6,9,18H2,1H3,(H,37,42)(H,40,43)(H3,35,36,39)/t25-/m0/s1
InChIKeyVXSCHNCHHRJIEZ-VWLOTQADSA-N
XLogP3.93
TPSA180.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.70
LogP ≤ 53.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide?
The IUPAC name of N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide (CID 72943968) is N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)[C@H](CCCC/N=C(\N)NO)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide?
The InChIKey is VXSCHNCHHRJIEZ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32F3N7O5S/c1-20-10-12-21(13-11-20)26-19-27(31(32,33)34)38-41(26)23-14-16-24(17-15-23)47(45,46)40-29(43)25(9-5-6-18-36-30(35)39-44)37-28(42)22-7-3-2-4-8-22/h2-4,7-8,10-17,19,25,44H,5-6,9,18H2,1H3,(H,37,42)(H,40,43)(H3,35,36,39)/t25-/m0/s1.
What are the key properties of N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide?
N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide has a molecular weight of 671.70 g/mol, XLogP of 3.93, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[[amino-(hydroxyamino)methylidene]amino]-1-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 72943968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).