CID 21206001

C29H36N4O9S — CID 21206001

IUPAC—
SMILESCOc1cncnc1NS(=O)(=O)c1ccc(NC(=O)C2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1
InChIInChI=1S/C29H36N4O9S/c1-37-20-16-30-17-31-25(20)33-43(35,36)19-10-8-18(9-11-19)32-26(34)23-21-22(40-28(39-21)12-4-2-5-13-28)24-27(38-23)42-29(41-24)14-6-3-7-15-29/h8-11,16-17,21-24,27H,2-7,12-15H2,1H3,(H,32,34)(H,30,31,33)/t21-,22+,23?,24-,27-/m1/s1
InChIKeyZOWCNOCRBCTIEA-USUDRERQSA-N
MW616.69 g/mol
LogP3.47
Rot. Bonds6

About CID 21206001

CID 21206001 (PubChem CID 21206001) has the molecular formula C29H36N4O9S and a molecular weight of 616.69 g/mol.

Molecular Properties

Compound NameCID 21206001
PubChem CID21206001
Molecular FormulaC29H36N4O9S
Molecular Weight616.69 g/mol
Exact Mass616.22
IUPAC Name—
SMILESCOc1cncnc1NS(=O)(=O)c1ccc(NC(=O)C2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1
InChIInChI=1S/C29H36N4O9S/c1-37-20-16-30-17-31-25(20)33-43(35,36)19-10-8-18(9-11-19)32-26(34)23-21-22(40-28(39-21)12-4-2-5-13-28)24-27(38-23)42-29(41-24)14-6-3-7-15-29/h8-11,16-17,21-24,27H,2-7,12-15H2,1H3,(H,32,34)(H,30,31,33)/t21-,22+,23?,24-,27-/m1/s1
InChIKeyZOWCNOCRBCTIEA-USUDRERQSA-N
XLogP3.47
TPSA156.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

CID 100849619
CID 100849619
CID 3625177
CID 3625177
(1R,2S,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-sulfamoylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124746173
4,4,11,11-tetramethyl-N-[2-oxo-2-[4-(pyridin-2-ylsulfamoyl)anilino]ethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 3835575
(1S,2R,6S,8S,9R)-4,4,11,11-tetramethyl-N-(4-methylphenyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 7165511
N-[4-(pyrimidin-4-ylsulfamoyl)phenyl]acetamide
CID 121014999
N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]cyclopentanecarboxamide
CID 2649885
N-[4-[(5,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]piperidine-1-sulfonamide
CID 133083516
N-[4-[(2-methoxy-4,5-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 110776847
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 9343886
N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167861168
2-chloro-N-[4-[(5-methoxypyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 132531856

Frequently Asked Questions

What is the IUPAC name of CID 21206001?
The IUPAC name of CID 21206001 (CID 21206001) is not available.
What is the SMILES notation for CID 21206001?
The canonical SMILES for CID 21206001 is COc1cncnc1NS(=O)(=O)c1ccc(NC(=O)C2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]3OC4(CCCCC4)O[C@@H]23)cc1.
What is the InChIKey of CID 21206001?
The InChIKey is ZOWCNOCRBCTIEA-USUDRERQSA-N. The full InChI is InChI=1S/C29H36N4O9S/c1-37-20-16-30-17-31-25(20)33-43(35,36)19-10-8-18(9-11-19)32-26(34)23-21-22(40-28(39-21)12-4-2-5-13-28)24-27(38-23)42-29(41-24)14-6-3-7-15-29/h8-11,16-17,21-24,27H,2-7,12-15H2,1H3,(H,32,34)(H,30,31,33)/t21-,22+,23?,24-,27-/m1/s1.
What are the key properties of CID 21206001?
CID 21206001 has a molecular weight of 616.69 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21206001 is sourced from PubChem (CID 21206001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).