N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide

C23H35N5O5S — CID 44505534

IUPACN-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyPKTOTAWSKYPRKJ-DYXWJJEUSA-N
MW493.63 g/mol
LogP1.43
Rot. Bonds6

About N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide

N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide (PubChem CID 44505534) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide
PubChem CID44505534
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC NameN-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C
InChIInChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21+/m1/s1
InChIKeyPKTOTAWSKYPRKJ-DYXWJJEUSA-N
XLogP1.43
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide (CID 44505534) is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)N(C)C[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C.
What is the InChIKey of N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide?
The InChIKey is PKTOTAWSKYPRKJ-DYXWJJEUSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-17-8-5-6-9-22(17)34(31,32)26(4)14-21-18(2)13-27(19(3)15-29)23(30)10-7-11-28-20(16-33-21)12-24-25-28/h5-6,8-9,12,18-19,21,29H,7,10-11,13-16H2,1-4H3/t18-,19+,21+/m1/s1.
What are the key properties of N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide?
N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 44505534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).