(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide

C18H21ClFN5O5S — CID 10238779

IUPAC(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
SMILESNC(N)=NCCC[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(F)c1)C(=O)NO
InChIInChI=1S/C18H21ClFN5O5S/c19-11-3-5-12(6-4-11)30-16-8-7-13(10-14(16)20)31(28,29)25-15(17(26)24-27)2-1-9-23-18(21)22/h3-8,10,15,25,27H,1-2,9H2,(H,24,26)(H4,21,22,23)/t15-/m1/s1
InChIKeyHGCHDOMAPROBKS-OAHLLOKOSA-N
MW473.91 g/mol
LogP1.48
Rot. Bonds10

About (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide

(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide (PubChem CID 10238779) has the molecular formula C18H21ClFN5O5S and a molecular weight of 473.91 g/mol. Its IUPAC name is (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
PubChem CID10238779
Molecular FormulaC18H21ClFN5O5S
Molecular Weight473.91 g/mol
Exact Mass473.09
IUPAC Name(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
SMILESNC(N)=NCCC[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(F)c1)C(=O)NO
InChIInChI=1S/C18H21ClFN5O5S/c19-11-3-5-12(6-4-11)30-16-8-7-13(10-14(16)20)31(28,29)25-15(17(26)24-27)2-1-9-23-18(21)22/h3-8,10,15,25,27H,1-2,9H2,(H,24,26)(H4,21,22,23)/t15-/m1/s1
InChIKeyHGCHDOMAPROBKS-OAHLLOKOSA-N
XLogP1.48
TPSA169.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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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Related Compounds

(2R)-5-(diaminomethylideneamino)-2-[[4-(3,5-dimethylphenoxy)-3-fluorophenyl]sulfonylamino]-N-hydroxypentanamide
CID 10173993
3-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-(4-fluorophenoxy)phenyl]sulfonylamino]-N-hydroxypropanamide
CID 87293282
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide
CID 59982417
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
(2R)-6-amino-N-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]hexanamide
CID 20646766
(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(4-but-2-ynoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 87599423
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
(2R)-2-amino-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoic acid;(2R)-5-(diaminomethylideneamino)-2-[(3,5-difluoro-4-phenoxyphenyl)sulfonylamino]-N-hydroxypentanamide
CID 159430833

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
The IUPAC name of (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide (CID 10238779) is (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide.
What is the SMILES notation for (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
The canonical SMILES for (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide is NC(N)=NCCC[C@@H](NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)c(F)c1)C(=O)NO.
What is the InChIKey of (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
The InChIKey is HGCHDOMAPROBKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21ClFN5O5S/c19-11-3-5-12(6-4-11)30-16-8-7-13(10-14(16)20)31(28,29)25-15(17(26)24-27)2-1-9-23-18(21)22/h3-8,10,15,25,27H,1-2,9H2,(H,24,26)(H4,21,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide has a molecular weight of 473.91 g/mol, XLogP of 1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide is sourced from PubChem (CID 10238779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).