N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide

C28H34N2O7S — CID 16758260

IUPACN-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1
InChIInChI=1S/C28H34N2O7S/c1-19-12-14-23(15-13-19)38(34,35)30-25-18-37-28(33)24(16-22-9-5-4-6-10-22)29-27(32)21(3)17-36-26(31)11-7-8-20(25)2/h4-10,12-15,20-21,24-25,30H,11,16-18H2,1-3H3,(H,29,32)/b8-7-/t20-,21-,24+,25-/m0/s1
InChIKeyDWYKDQZHOOPEGH-DTTBIUFHSA-N
MW542.65 g/mol
LogP2.69
Rot. Bonds5

About N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide

N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide (PubChem CID 16758260) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide
PubChem CID16758260
Molecular FormulaC28H34N2O7S
Molecular Weight542.65 g/mol
Exact Mass542.21
IUPAC NameN-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1
InChIInChI=1S/C28H34N2O7S/c1-19-12-14-23(15-13-19)38(34,35)30-25-18-37-28(33)24(16-22-9-5-4-6-10-22)29-27(32)21(3)17-36-26(31)11-7-8-20(25)2/h4-10,12-15,20-21,24-25,30H,11,16-18H2,1-3H3,(H,29,32)/b8-7-/t20-,21-,24+,25-/m0/s1
InChIKeyDWYKDQZHOOPEGH-DTTBIUFHSA-N
XLogP2.69
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.65
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide (CID 16758260) is N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1.
What is the InChIKey of N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide?
The InChIKey is DWYKDQZHOOPEGH-DTTBIUFHSA-N. The full InChI is InChI=1S/C28H34N2O7S/c1-19-12-14-23(15-13-19)38(34,35)30-25-18-37-28(33)24(16-22-9-5-4-6-10-22)29-27(32)21(3)17-36-26(31)11-7-8-20(25)2/h4-10,12-15,20-21,24-25,30H,11,16-18H2,1-3H3,(H,29,32)/b8-7-/t20-,21-,24+,25-/m0/s1.
What are the key properties of N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide?
N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide has a molecular weight of 542.65 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,11Z,13S,14R)-3-benzyl-6,13-dimethyl-2,5,9-trioxo-1,8-dioxa-4-azacyclopentadec-11-en-14-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 16758260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).