N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide

C29H39ClN4O6S — CID 133066503

IUPACN-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide
SMILESCN1CCCCN(C(=O)CNS(C)(=O)=O)CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H39ClN4O6S/c1-32-15-7-8-16-34(27(35)21-31-41(3,38)39)17-9-10-18-40-26-14-13-23(30)20-24(26)28(36)33(2)25(29(32)37)19-22-11-5-4-6-12-22/h4-6,11-14,20,25,31H,7-10,15-19,21H2,1-3H3/t25-/m0/s1
InChIKeyXANHGDVLVNPOGJ-VWLOTQADSA-N
MW607.17 g/mol
LogP2.81
Rot. Bonds5

About N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 133066503) has the molecular formula C29H39ClN4O6S and a molecular weight of 607.17 g/mol. Its IUPAC name is N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide
PubChem CID133066503
Molecular FormulaC29H39ClN4O6S
Molecular Weight607.17 g/mol
Exact Mass606.23
IUPAC NameN-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide
SMILESCN1CCCCN(C(=O)CNS(C)(=O)=O)CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C29H39ClN4O6S/c1-32-15-7-8-16-34(27(35)21-31-41(3,38)39)17-9-10-18-40-26-14-13-23(30)20-24(26)28(36)33(2)25(29(32)37)19-22-11-5-4-6-12-22/h4-6,11-14,20,25,31H,7-10,15-19,21H2,1-3H3/t25-/m0/s1
InChIKeyXANHGDVLVNPOGJ-VWLOTQADSA-N
XLogP2.81
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.17
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide (CID 133066503) is N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide is CN1CCCCN(C(=O)CNS(C)(=O)=O)CCCCOc2ccc(Cl)cc2C(=O)N(C)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is XANHGDVLVNPOGJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39ClN4O6S/c1-32-15-7-8-16-34(27(35)21-31-41(3,38)39)17-9-10-18-40-26-14-13-23(30)20-24(26)28(36)33(2)25(29(32)37)19-22-11-5-4-6-12-22/h4-6,11-14,20,25,31H,7-10,15-19,21H2,1-3H3/t25-/m0/s1.
What are the key properties of N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 607.17 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(14S)-14-benzyl-19-chloro-12,15-dimethyl-13,16-dioxo-2-oxa-7,12,15-triazabicyclo[15.4.0]henicosa-1(17),18,20-trien-7-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 133066503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).