4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane

C44H62N6O10S4 — CID 15094039

IUPAC4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
SMILESCc1ccc(S(=O)(=O)N2CCNCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCOCCNCC2)cc1
InChIInChI=1S/C44H62N6O10S4/c1-37-5-13-41(14-6-37)61(51,52)47-25-21-45-23-33-59-35-31-49(63(55,56)43-17-9-39(3)10-18-43)29-27-48(62(53,54)42-15-7-38(2)8-16-42)28-30-50(32-36-60-34-24-46-22-26-47)64(57,58)44-19-11-40(4)12-20-44/h5-20,45-46H,21-36H2,1-4H3
InChIKeyDEINKRSMAYDWQW-UHFFFAOYSA-N
MW963.28 g/mol
LogP3.21
Rot. Bonds8

About 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane

4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane (PubChem CID 15094039) has the molecular formula C44H62N6O10S4 and a molecular weight of 963.28 g/mol. Its IUPAC name is 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane.

Molecular Properties

Compound Name4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
PubChem CID15094039
Molecular FormulaC44H62N6O10S4
Molecular Weight963.28 g/mol
Exact Mass962.34
IUPAC Name4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane
SMILESCc1ccc(S(=O)(=O)N2CCNCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCOCCNCC2)cc1
InChIInChI=1S/C44H62N6O10S4/c1-37-5-13-41(14-6-37)61(51,52)47-25-21-45-23-33-59-35-31-49(63(55,56)43-17-9-39(3)10-18-43)29-27-48(62(53,54)42-15-7-38(2)8-16-42)28-30-50(32-36-60-34-24-46-22-26-47)64(57,58)44-19-11-40(4)12-20-44/h5-20,45-46H,21-36H2,1-4H3
InChIKeyDEINKRSMAYDWQW-UHFFFAOYSA-N
XLogP3.21
TPSA192.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

4-(4-methylphenyl)sulfonyl-1,4,7-oxadiazonane
CID 11098087
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582
4-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]sulfonylmorpholine;hydrochloride
CID 119981794
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622

Frequently Asked Questions

What is the IUPAC name of 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane?
The IUPAC name of 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane (CID 15094039) is 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane.
What is the SMILES notation for 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane?
The canonical SMILES for 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane is Cc1ccc(S(=O)(=O)N2CCNCCOCCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)CCOCCNCC2)cc1.
What is the InChIKey of 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane?
The InChIKey is DEINKRSMAYDWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N6O10S4/c1-37-5-13-41(14-6-37)61(51,52)47-25-21-45-23-33-59-35-31-49(63(55,56)43-17-9-39(3)10-18-43)29-27-48(62(53,54)42-15-7-38(2)8-16-42)28-30-50(32-36-60-34-24-46-22-26-47)64(57,58)44-19-11-40(4)12-20-44/h5-20,45-46H,21-36H2,1-4H3.
What are the key properties of 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane?
4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane has a molecular weight of 963.28 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,10,19-tetrakis-(4-methylphenyl)sulfonyl-1,13-dioxa-4,7,10,16,19,22-hexazacyclotetracosane is sourced from PubChem (CID 15094039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).