5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide

C18H19Cl3N6O6S — CID 59982417

IUPAC5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide
SMILESNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl3N6O6S/c19-11-6-9(27(29)30)3-4-15(11)33-16-12(20)7-10(8-13(16)21)34(31,32)26-14(17(22)28)2-1-5-25-18(23)24/h3-4,6-8,14,26H,1-2,5H2,(H2,22,28)(H4,23,24,25)
InChIKeyRQRYIJZSTNAEJO-UHFFFAOYSA-N
MW553.81 g/mol
LogP2.53
Rot. Bonds11

About 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide

5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide (PubChem CID 59982417) has the molecular formula C18H19Cl3N6O6S and a molecular weight of 553.81 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide
PubChem CID59982417
Molecular FormulaC18H19Cl3N6O6S
Molecular Weight553.81 g/mol
Exact Mass552.02
IUPAC Name5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide
SMILESNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1
InChIInChI=1S/C18H19Cl3N6O6S/c19-11-6-9(27(29)30)3-4-15(11)33-16-12(20)7-10(8-13(16)21)34(31,32)26-14(17(22)28)2-1-5-25-18(23)24/h3-4,6-8,14,26H,1-2,5H2,(H2,22,28)(H4,23,24,25)
InChIKeyRQRYIJZSTNAEJO-UHFFFAOYSA-N
XLogP2.53
TPSA206.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.81
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

1,3-dichloro-2-(2-chloro-4-nitrophenoxy)-5-methylsulfonylbenzene
CID 59982347
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
CID 18645124
(2R)-2-[[4-(4-chlorophenoxy)-3-fluorophenyl]sulfonylamino]-5-(diaminomethylideneamino)-N-hydroxypentanamide
CID 10238779
1-[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylpyrrolidine
CID 2798215
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-(3-methylsulfonylphenyl)benzenesulfonamide
CID 59982386
3,5-dichloro-4-(2-chloro-4-nitrophenoxy)-N-pyridin-3-ylbenzenesulfonamide
CID 59982411
N-[5-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]-2-(fluoromethoxy)phenyl]-2-fluoroacetamide
CID 142989219
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
(2R)-2-acetamido-5-(diaminomethylideneamino)-N-(4-nitrophenyl)pentanamide
CID 129360490
1,3-dichloro-2-(2-chloro-4-nitrophenoxy)benzene
CID 2794565
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide?
The IUPAC name of 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide (CID 59982417) is 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide is NC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cc(Cl)c(Oc2ccc([N+](=O)[O-])cc2Cl)c(Cl)c1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide?
The InChIKey is RQRYIJZSTNAEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N6O6S/c19-11-6-9(27(29)30)3-4-15(11)33-16-12(20)7-10(8-13(16)21)34(31,32)26-14(17(22)28)2-1-5-25-18(23)24/h3-4,6-8,14,26H,1-2,5H2,(H2,22,28)(H4,23,24,25).
What are the key properties of 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide?
5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide has a molecular weight of 553.81 g/mol, XLogP of 2.53, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[[3,5-dichloro-4-(2-chloro-4-nitrophenoxy)phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 59982417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).