(2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide

C17H21ClN6O5S — CID 87293313

IUPAC(2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide
SMILESNC(N)=NCCC[C@@H](N)C(=O)N(O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)nc1
InChIInChI=1S/C17H21ClN6O5S/c18-11-3-5-12(6-4-11)29-15-8-7-13(10-23-15)30(27,28)24(26)16(25)14(19)2-1-9-22-17(20)21/h3-8,10,14,26H,1-2,9,19H2,(H4,20,21,22)/t14-/m1/s1
InChIKeyCEFYIQQMBCLOEI-CQSZACIVSA-N
MW456.91 g/mol
LogP0.81
Rot. Bonds9

About (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide

(2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide (PubChem CID 87293313) has the molecular formula C17H21ClN6O5S and a molecular weight of 456.91 g/mol. Its IUPAC name is (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide
PubChem CID87293313
Molecular FormulaC17H21ClN6O5S
Molecular Weight456.91 g/mol
Exact Mass456.10
IUPAC Name(2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide
SMILESNC(N)=NCCC[C@@H](N)C(=O)N(O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)nc1
InChIInChI=1S/C17H21ClN6O5S/c18-11-3-5-12(6-4-11)29-15-8-7-13(10-23-15)30(27,28)24(26)16(25)14(19)2-1-9-22-17(20)21/h3-8,10,14,26H,1-2,9,19H2,(H4,20,21,22)/t14-/m1/s1
InChIKeyCEFYIQQMBCLOEI-CQSZACIVSA-N
XLogP0.81
TPSA187.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-2-amino-5-(diaminomethylideneamino)-N-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-N-hydroxypentanamide
CID 87293461
(2R)-2-amino-N-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-6-morpholin-4-ylhexanamide
CID 87293460
(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
CID 10238779
(2R)-2-amino-N-[(4-amino-3,5-dichlorophenyl)methyl]-N-(4-amino-3,5-dichlorophenyl)sulfonyl-5-(diaminomethylideneamino)pentanamide
CID 67792199
phenyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 139830278
2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
CID 22802145
amino (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 54278665
silver (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 22982496
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954
lithium 2-amino-5-(diaminomethylideneamino)pentanoate
CID 23698044
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
aminomethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 139681753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
The IUPAC name of (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide (CID 87293313) is (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide.
What is the SMILES notation for (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
The canonical SMILES for (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide is NC(N)=NCCC[C@@H](N)C(=O)N(O)S(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)nc1.
What is the InChIKey of (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
The InChIKey is CEFYIQQMBCLOEI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21ClN6O5S/c18-11-3-5-12(6-4-11)29-15-8-7-13(10-23-15)30(27,28)24(26)16(25)14(19)2-1-9-22-17(20)21/h3-8,10,14,26H,1-2,9,19H2,(H4,20,21,22)/t14-/m1/s1.
What are the key properties of (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide?
(2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide has a molecular weight of 456.91 g/mol, XLogP of 0.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[6-(4-chlorophenoxy)-3-pyridinyl]sulfonyl]-5-(diaminomethylideneamino)-N-hydroxypentanamide is sourced from PubChem (CID 87293313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).