4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine

C24H24N2O4S — CID 134362928

IUPAC4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine
SMILESNC1(Oc2ccccc2)C=CC(S(=O)(=O)C2=CCC(N)(Oc3ccccc3)C=C2)=CC1
InChIInChI=1S/C24H24N2O4S/c25-23(29-19-7-3-1-4-8-19)15-11-21(12-16-23)31(27,28)22-13-17-24(26,18-14-22)30-20-9-5-2-6-10-20/h1-15,17H,16,18,25-26H2
InChIKeyIOVBEPIHISFHNX-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.56
Rot. Bonds6

About 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine

4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine (PubChem CID 134362928) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine
PubChem CID134362928
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine
SMILESNC1(Oc2ccccc2)C=CC(S(=O)(=O)C2=CCC(N)(Oc3ccccc3)C=C2)=CC1
InChIInChI=1S/C24H24N2O4S/c25-23(29-19-7-3-1-4-8-19)15-11-21(12-16-23)31(27,28)22-13-17-24(26,18-14-22)30-20-9-5-2-6-10-20/h1-15,17H,16,18,25-26H2
InChIKeyIOVBEPIHISFHNX-UHFFFAOYSA-N
XLogP3.56
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
4-amino-4-methoxycyclohexa-1,5-diene-1-sulfonic acid
CID 88598414
2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
CID 88844306
4-[2-(4-amino-1-phenoxycyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-phenoxycyclohexa-1,5-dien-1-amine
CID 121435204
4-amino-4-sulfanylcyclohexa-1,5-diene-1-sulfonamide
CID 151149052
4-phenyl-1-phenylmethoxycyclohexa-2,4-dien-1-amine
CID 68786402
1-phenoxycyclopentan-1-amine;hydrochloride
CID 19761720
1-amino-4-phenylcyclohexa-2,4-diene-1-sulfonic acid
CID 87891223
4-[1-(4-aminophenoxy)-4-phenylcyclohexa-2,4-dien-1-yl]oxyaniline
CID 66911320
6-hydroxy-6-phenoxycyclohexa-2,4-dien-1-one
CID 141071783
4-amino-4-(aminomethyl)cyclohexa-1,5-diene-1-sulfonamide;hydrochloride
CID 175046040

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine?
The IUPAC name of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine (CID 134362928) is 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine?
The canonical SMILES for 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine is NC1(Oc2ccccc2)C=CC(S(=O)(=O)C2=CCC(N)(Oc3ccccc3)C=C2)=CC1.
What is the InChIKey of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine?
The InChIKey is IOVBEPIHISFHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S/c25-23(29-19-7-3-1-4-8-19)15-11-21(12-16-23)31(27,28)22-13-17-24(26,18-14-22)30-20-9-5-2-6-10-20/h1-15,17H,16,18,25-26H2.
What are the key properties of 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine?
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine has a molecular weight of 436.53 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)sulfonyl-1-phenoxycyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 134362928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).