N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide

C26H27ClN4O2S — CID 19753007

IUPACN'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide
SMILESCCC(C)N(C(=O)c1cccc(/N=N/c2ccccc2)c1)N(CC)C(=O)c1cc(S)cc(Cl)c1
InChIInChI=1S/C26H27ClN4O2S/c1-4-18(3)31(30(5-2)25(32)20-14-21(27)17-24(34)16-20)26(33)19-10-9-13-23(15-19)29-28-22-11-7-6-8-12-22/h6-18,34H,4-5H2,1-3H3/b29-28+
InChIKeyKVIFVIVCKWOPEY-ZQHSETAFSA-N
MW495.05 g/mol
LogP7.36
Rot. Bonds7

About N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide

N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide (PubChem CID 19753007) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide.

Molecular Properties

Compound NameN'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide
PubChem CID19753007
Molecular FormulaC26H27ClN4O2S
Molecular Weight495.05 g/mol
Exact Mass494.15
IUPAC NameN'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide
SMILESCCC(C)N(C(=O)c1cccc(/N=N/c2ccccc2)c1)N(CC)C(=O)c1cc(S)cc(Cl)c1
InChIInChI=1S/C26H27ClN4O2S/c1-4-18(3)31(30(5-2)25(32)20-14-21(27)17-24(34)16-20)26(33)19-10-9-13-23(15-19)29-28-22-11-7-6-8-12-22/h6-18,34H,4-5H2,1-3H3/b29-28+
InChIKeyKVIFVIVCKWOPEY-ZQHSETAFSA-N
XLogP7.36
TPSA65.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.05
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide?
The IUPAC name of N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide (CID 19753007) is N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide.
What is the SMILES notation for N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide?
The canonical SMILES for N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide is CCC(C)N(C(=O)c1cccc(/N=N/c2ccccc2)c1)N(CC)C(=O)c1cc(S)cc(Cl)c1.
What is the InChIKey of N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide?
The InChIKey is KVIFVIVCKWOPEY-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-4-18(3)31(30(5-2)25(32)20-14-21(27)17-24(34)16-20)26(33)19-10-9-13-23(15-19)29-28-22-11-7-6-8-12-22/h6-18,34H,4-5H2,1-3H3/b29-28+.
What are the key properties of N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide?
N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide has a molecular weight of 495.05 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butan-2-yl-3-chloro-N-ethyl-N'-(3-phenyldiazenylbenzoyl)-5-sulfanylbenzohydrazide is sourced from PubChem (CID 19753007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).