N-[[(8S,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,4-dimethylbenzenesulfonamide

C23H35N5O5S — CID 44505932

IUPACN-[[(8S,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,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19-,22-/m0/s1
InChIKeyPBQVTRJHSYIUGU-IPJJNNNSSA-N
MW493.63 g/mol
LogP1.43
Rot. Bonds6

About N-[[(8S,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,4-dimethylbenzenesulfonamide

N-[[(8S,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,4-dimethylbenzenesulfonamide (PubChem CID 44505932) has the molecular formula C23H35N5O5S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[[(8S,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,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(8S,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,4-dimethylbenzenesulfonamide
PubChem CID44505932
Molecular FormulaC23H35N5O5S
Molecular Weight493.63 g/mol
Exact Mass493.24
IUPAC NameN-[[(8S,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,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIInChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19-,22-/m0/s1
InChIKeyPBQVTRJHSYIUGU-IPJJNNNSSA-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-[[(8S,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,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[[(8S,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,4-dimethylbenzenesulfonamide (CID 44505932) is N-[[(8S,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,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[(8S,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,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[(8S,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,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.
What is the InChIKey of N-[[(8S,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,4-dimethylbenzenesulfonamide?
The InChIKey is PBQVTRJHSYIUGU-IPJJNNNSSA-N. The full InChI is InChI=1S/C23H35N5O5S/c1-17-7-9-21(10-8-17)34(31,32)26(4)14-22-18(2)13-27(19(3)15-29)23(30)6-5-11-28-20(16-33-22)12-24-25-28/h7-10,12,18-19,22,29H,5-6,11,13-16H2,1-4H3/t18-,19-,22-/m0/s1.
What are the key properties of N-[[(8S,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,4-dimethylbenzenesulfonamide?
N-[[(8S,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,4-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-[[(8S,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,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 44505932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).