4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline

C38H50N10O4S2 — CID 102265397

IUPAC4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N3CCCNCCN(S(=O)(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)CCCNCC3)cc2)cc1
InChIInChI=1S/C38H50N10O4S2/c1-45(2)35-15-7-31(8-16-35)41-43-33-11-19-37(20-12-33)53(49,50)47-27-5-23-40-26-30-48(28-6-24-39-25-29-47)54(51,52)38-21-13-34(14-22-38)44-42-32-9-17-36(18-10-32)46(3)4/h7-22,39-40H,5-6,23-30H2,1-4H3/b43-41+,44-42+
InChIKeyWEWFAWJSUYPORJ-CHQNLTHESA-N
MW775.02 g/mol
LogP6.30
Rot. Bonds10

About 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline

4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline (PubChem CID 102265397) has the molecular formula C38H50N10O4S2 and a molecular weight of 775.02 g/mol. Its IUPAC name is 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline
PubChem CID102265397
Molecular FormulaC38H50N10O4S2
Molecular Weight775.02 g/mol
Exact Mass774.35
IUPAC Name4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N3CCCNCCN(S(=O)(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)CCCNCC3)cc2)cc1
InChIInChI=1S/C38H50N10O4S2/c1-45(2)35-15-7-31(8-16-35)41-43-33-11-19-37(20-12-33)53(49,50)47-27-5-23-40-26-30-48(28-6-24-39-25-29-47)54(51,52)38-21-13-34(14-22-38)44-42-32-9-17-36(18-10-32)46(3)4/h7-22,39-40H,5-6,23-30H2,1-4H3/b43-41+,44-42+
InChIKeyWEWFAWJSUYPORJ-CHQNLTHESA-N
XLogP6.30
TPSA154.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.02
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

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4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
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3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
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1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
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1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
1-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-1,4-diazepane
CID 98781188
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline (CID 102265397) is 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)N3CCCNCCN(S(=O)(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)CCCNCC3)cc2)cc1.
What is the InChIKey of 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline?
The InChIKey is WEWFAWJSUYPORJ-CHQNLTHESA-N. The full InChI is InChI=1S/C38H50N10O4S2/c1-45(2)35-15-7-31(8-16-35)41-43-33-11-19-37(20-12-33)53(49,50)47-27-5-23-40-26-30-48(28-6-24-39-25-29-47)54(51,52)38-21-13-34(14-22-38)44-42-32-9-17-36(18-10-32)46(3)4/h7-22,39-40H,5-6,23-30H2,1-4H3/b43-41+,44-42+.
What are the key properties of 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline?
4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline has a molecular weight of 775.02 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 102265397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).