N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide

C20H32N2O6S — CID 171598153

IUPACN-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCC2C(=O)COC(=O)N(CC3CC3)C3CCC(CC3)OCC21
InChIInChI=1S/C20H32N2O6S/c1-29(25,26)21-18-9-8-16-17(18)11-27-15-6-4-14(5-7-15)22(10-13-2-3-13)20(24)28-12-19(16)23/h13-18,21H,2-12H2,1H3/t14?,15?,16?,17?,18-/m0/s1
InChIKeyQCWYAUZLKIVLJK-AFKOEOOISA-N
MW428.55 g/mol
LogP1.69
Rot. Bonds4

About N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide

N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide (PubChem CID 171598153) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide
PubChem CID171598153
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC NameN-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCC2C(=O)COC(=O)N(CC3CC3)C3CCC(CC3)OCC21
InChIInChI=1S/C20H32N2O6S/c1-29(25,26)21-18-9-8-16-17(18)11-27-15-6-4-14(5-7-15)22(10-13-2-3-13)20(24)28-12-19(16)23/h13-18,21H,2-12H2,1H3/t14?,15?,16?,17?,18-/m0/s1
InChIKeyQCWYAUZLKIVLJK-AFKOEOOISA-N
XLogP1.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide?
The IUPAC name of N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide (CID 171598153) is N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide?
The canonical SMILES for N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCC2C(=O)COC(=O)N(CC3CC3)C3CCC(CC3)OCC21.
What is the InChIKey of N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide?
The InChIKey is QCWYAUZLKIVLJK-AFKOEOOISA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-29(25,26)21-18-9-8-16-17(18)11-27-15-6-4-14(5-7-15)22(10-13-2-3-13)20(24)28-12-19(16)23/h13-18,21H,2-12H2,1H3/t14?,15?,16?,17?,18-/m0/s1.
What are the key properties of N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide?
N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide has a molecular weight of 428.55 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-13-(cyclopropylmethyl)-9,12-dioxo-2,11-dioxa-13-azatricyclo[12.2.2.04,8]octadecan-5-yl]methanesulfonamide is sourced from PubChem (CID 171598153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).