1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane

C45H54N4O9S4 — CID 19755991

IUPAC1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC(COc3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C45H54N4O9S4/c1-36-12-20-42(21-13-36)59(50,51)46-28-8-30-48(61(54,55)44-24-16-38(3)17-25-44)34-40(35-58-41-10-6-5-7-11-41)49(62(56,57)45-26-18-39(4)19-27-45)31-9-29-47(33-32-46)60(52,53)43-22-14-37(2)15-23-43/h5-7,10-27,40H,8-9,28-35H2,1-4H3
InChIKeyXKQSETWDWLGQHC-UHFFFAOYSA-N
MW923.21 g/mol
LogP6.23
Rot. Bonds11

About 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane

1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane (PubChem CID 19755991) has the molecular formula C45H54N4O9S4 and a molecular weight of 923.21 g/mol. Its IUPAC name is 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane.

Molecular Properties

Compound Name1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane
PubChem CID19755991
Molecular FormulaC45H54N4O9S4
Molecular Weight923.21 g/mol
Exact Mass922.28
IUPAC Name1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC(COc3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C45H54N4O9S4/c1-36-12-20-42(21-13-36)59(50,51)46-28-8-30-48(61(54,55)44-24-16-38(3)17-25-44)34-40(35-58-41-10-6-5-7-11-41)49(62(56,57)45-26-18-39(4)19-27-45)31-9-29-47(33-32-46)60(52,53)43-22-14-37(2)15-23-43/h5-7,10-27,40H,8-9,28-35H2,1-4H3
InChIKeyXKQSETWDWLGQHC-UHFFFAOYSA-N
XLogP6.23
TPSA158.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.21
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(4-fluorophenoxy)ethyl]-4-methyl-N-(oxan-4-yl)benzenesulfonamide
CID 118527384
6,9,12-Tris-(4-methylphenyl)sulfonyl-40,41-dipropoxy-3,15-dioxa-6,9,12-triazahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 101780406
9-(4-Methylphenyl)sulfonyl-40,41-dipropoxy-3,6,12,15-tetraoxa-9-azahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23,25,27(41),30,34(40),35,37-dodecaene
CID 139176392
12-(4-Methylphenyl)sulfonyl-46,47-dipropoxy-3,6,9,15,18,21-hexaoxa-12-azahexacyclo[21.15.7.129,33.140,44.02,35.022,27]heptatetraconta-1(38),2(35),22(27),23,25,29,31,33(47),36,40(46),41,43-dodecaene
CID 139176393
2-[(4-Phenoxyphenyl)sulfonyl-propylamino]ethyl 4-methylbenzenesulfonate
CID 58713274
N-[2-(4-methylphenyl)sulfanyloxyethyl]-4-phenoxy-N-propylbenzenesulfonamide
CID 70923265
4-methoxy-N-[5-[(4-methoxyphenyl)sulfonylamino]-6-[[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]butyl]amino]methyl]-12-phenylmethoxydodecyl]benzenesulfonamide
CID 87685600
4-methyl-N-[(2S)-1-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonyl-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylmethoxypropyl]amino]propyl]amino]-3-phenylmethoxypropan-2-yl]benzenesulfonamide
CID 142660509
8-(4-Benzylphenyl)sulfonyl-4-(4-phenoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane
CID 156207473
(8Z)-15-methyl-3-propan-2-yl-12-oxa-2lambda6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraene 2,2-dioxide;(5Z)-14-methyl-3-propan-2-yl-11-oxa-2lambda6-thia-3-azabicyclo[10.4.0]hexadeca-1(12),5,13,15-tetraene 2,2-dioxide;(8Z)-14-methyl-3-propan-2-yl-11-oxa-2lambda6-thia-3-azabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene 2,2-dioxide;(8Z)-17-methyl-3-propan-2-yl-14-oxa-2lambda6-thia-3-azabicyclo[13.4.0]nonadeca-1(15),8,16,18-tetraene 2,2-dioxide;(8Z)-16-methyl-3-propan-2-yl-13-oxa-2lambda6-thia-3-azabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene 2,2-dioxide;(5Z)-13-methyl-3-propan-2-yl-10-oxa-2lambda6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraene 2,2-dioxide
CID 157725108
15-methyl-3-propan-2-yl-12-oxa-2lambda6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraene 2,2-dioxide;(5Z)-14-methyl-3-propan-2-yl-11-oxa-2lambda6-thia-3-azabicyclo[10.4.0]hexadeca-1(12),5,13,15-tetraene 2,2-dioxide;14-methyl-3-propan-2-yl-11-oxa-2lambda6-thia-3-azabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene 2,2-dioxide;17-methyl-3-propan-2-yl-14-oxa-2lambda6-thia-3-azabicyclo[13.4.0]nonadeca-1(15),8,16,18-tetraene 2,2-dioxide;16-methyl-3-propan-2-yl-13-oxa-2lambda6-thia-3-azabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene 2,2-dioxide;13-methyl-3-propan-2-yl-10-oxa-2lambda6-thia-3-azabicyclo[9.4.0]pentadeca-1(11),5,12,14-tetraene 2,2-dioxide
CID 157725109
N,N-dimethyl-2-(4-propan-2-ylphenoxy)ethanamine;methane;N-(2-methoxyethyl)-N-methyl-4-propan-2-ylbenzenesulfonamide;N-(2-methoxyethyl)-4-propan-2-ylbenzenesulfonamide;1-methyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine;1-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidine;4-(4-propan-2-ylphenyl)sulfonylmorpholine
CID 159060457

Frequently Asked Questions

What is the IUPAC name of 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane?
The IUPAC name of 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane (CID 19755991) is 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane.
What is the SMILES notation for 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane?
The canonical SMILES for 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)CC(COc3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)CCCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane?
The InChIKey is XKQSETWDWLGQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N4O9S4/c1-36-12-20-42(21-13-36)59(50,51)46-28-8-30-48(61(54,55)44-24-16-38(3)17-25-44)34-40(35-58-41-10-6-5-7-11-41)49(62(56,57)45-26-18-39(4)19-27-45)31-9-29-47(33-32-46)60(52,53)43-22-14-37(2)15-23-43/h5-7,10-27,40H,8-9,28-35H2,1-4H3.
What are the key properties of 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane?
1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane has a molecular weight of 923.21 g/mol, XLogP of 6.23, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8,11-tetrakis-(4-methylphenyl)sulfonyl-2-(phenoxymethyl)-1,4,8,11-tetrazacyclotetradecane is sourced from PubChem (CID 19755991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).