N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide

C23H35N5O6S — CID 44504951

IUPACN-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1
InChIInChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22-/m1/s1
InChIKeyIZYFSJYDPLTURU-KGVIQGDOSA-N
MW509.63 g/mol
LogP1.13
Rot. Bonds7

About N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide

N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide (PubChem CID 44504951) has the molecular formula C23H35N5O6S and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide
PubChem CID44504951
Molecular FormulaC23H35N5O6S
Molecular Weight509.63 g/mol
Exact Mass509.23
IUPAC NameN-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1
InChIInChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22-/m1/s1
InChIKeyIZYFSJYDPLTURU-KGVIQGDOSA-N
XLogP1.13
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide (CID 44504951) is N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide is COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@@H](C)CO)C[C@H]2C)c1.
What is the InChIKey of N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide?
The InChIKey is IZYFSJYDPLTURU-KGVIQGDOSA-N. The full InChI is InChI=1S/C23H35N5O6S/c1-17-13-27(18(2)15-29)23(30)9-6-10-28-19(12-24-25-28)16-34-22(17)14-26(3)35(31,32)21-8-5-7-20(11-21)33-4/h5,7-8,11-12,17-18,22,29H,6,9-10,13-16H2,1-4H3/t17-,18+,22-/m1/s1.
What are the key properties of N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide?
N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide has a molecular weight of 509.63 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(8R,9S)-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]-3-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 44504951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).