4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide

C52H70N4O13S4 — CID 87685600

IUPAC4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCC(NS(=O)(=O)c2ccc(OC)cc2)C(CCCCCCOCc2ccccc2)CN(CCCCNS(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H70N4O13S4/c1-65-44-20-28-48(29-21-44)70(57,58)53-36-12-11-19-52(55-72(61,62)50-32-24-46(67-3)25-33-50)43(18-10-5-6-15-39-69-41-42-16-8-7-9-17-42)40-56(73(63,64)51-34-26-47(68-4)27-35-51)38-14-13-37-54-71(59,60)49-30-22-45(66-2)23-31-49/h7-9,16-17,20-35,43,52-55H,5-6,10-15,18-19,36-41H2,1-4H3
InChIKeyFVQPAMKNLXXZNW-UHFFFAOYSA-N
MW1087.41 g/mol
LogP7.75
Rot. Bonds35

About 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide

4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide (PubChem CID 87685600) has the molecular formula C52H70N4O13S4 and a molecular weight of 1087.41 g/mol. Its IUPAC name is 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide
PubChem CID87685600
Molecular FormulaC52H70N4O13S4
Molecular Weight1087.41 g/mol
Exact Mass1086.38
IUPAC Name4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCC(NS(=O)(=O)c2ccc(OC)cc2)C(CCCCCCOCc2ccccc2)CN(CCCCNS(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C52H70N4O13S4/c1-65-44-20-28-48(29-21-44)70(57,58)53-36-12-11-19-52(55-72(61,62)50-32-24-46(67-3)25-33-50)43(18-10-5-6-15-39-69-41-42-16-8-7-9-17-42)40-56(73(63,64)51-34-26-47(68-4)27-35-51)38-14-13-37-54-71(59,60)49-30-22-45(66-2)23-31-49/h7-9,16-17,20-35,43,52-55H,5-6,10-15,18-19,36-41H2,1-4H3
InChIKeyFVQPAMKNLXXZNW-UHFFFAOYSA-N
XLogP7.75
TPSA222.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds35
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.41
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide (CID 87685600) is 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCCCC(NS(=O)(=O)c2ccc(OC)cc2)C(CCCCCCOCc2ccccc2)CN(CCCCNS(=O)(=O)c2ccc(OC)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide?
The InChIKey is FVQPAMKNLXXZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N4O13S4/c1-65-44-20-28-48(29-21-44)70(57,58)53-36-12-11-19-52(55-72(61,62)50-32-24-46(67-3)25-33-50)43(18-10-5-6-15-39-69-41-42-16-8-7-9-17-42)40-56(73(63,64)51-34-26-47(68-4)27-35-51)38-14-13-37-54-71(59,60)49-30-22-45(66-2)23-31-49/h7-9,16-17,20-35,43,52-55H,5-6,10-15,18-19,36-41H2,1-4H3.
What are the key properties of 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide?
4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide has a molecular weight of 1087.41 g/mol, XLogP of 7.75, 35 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide is sourced from PubChem (CID 87685600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).