N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide

C22H34N2O4S — CID 167117621

IUPACN-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCN2CCOc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C22H34N2O4S/c1-2-29(25,26)23-20-7-5-13-24-14-15-27-22-8-4-3-6-19(22)17-9-11-18(12-10-17)28-16-21(20)24/h3-4,6,8,17-18,20-21,23H,2,5,7,9-16H2,1H3/t17?,18?,20?,21-/m0/s1
InChIKeyBNUDRHCMQZVBMN-QDDLRWIDSA-N
MW422.59 g/mol
LogP2.89
Rot. Bonds3

About N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide

N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide (PubChem CID 167117621) has the molecular formula C22H34N2O4S and a molecular weight of 422.59 g/mol. Its IUPAC name is N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
PubChem CID167117621
Molecular FormulaC22H34N2O4S
Molecular Weight422.59 g/mol
Exact Mass422.22
IUPAC NameN-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC1CCCN2CCOc3ccccc3C3CCC(CC3)OC[C@@H]12
InChIInChI=1S/C22H34N2O4S/c1-2-29(25,26)23-20-7-5-13-24-14-15-27-22-8-4-3-6-19(22)17-9-11-18(12-10-17)28-16-21(20)24/h3-4,6,8,17-18,20-21,23H,2,5,7,9-16H2,1H3/t17?,18?,20?,21-/m0/s1
InChIKeyBNUDRHCMQZVBMN-QDDLRWIDSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?
The IUPAC name of N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide (CID 167117621) is N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide.
What is the SMILES notation for N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?
The canonical SMILES for N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide is CCS(=O)(=O)NC1CCCN2CCOc3ccccc3C3CCC(CC3)OC[C@@H]12.
What is the InChIKey of N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?
The InChIKey is BNUDRHCMQZVBMN-QDDLRWIDSA-N. The full InChI is InChI=1S/C22H34N2O4S/c1-2-29(25,26)23-20-7-5-13-24-14-15-27-22-8-4-3-6-19(22)17-9-11-18(12-10-17)28-16-21(20)24/h3-4,6,8,17-18,20-21,23H,2,5,7,9-16H2,1H3/t17?,18?,20?,21-/m0/s1.
What are the key properties of N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide?
N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide has a molecular weight of 422.59 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(16R)-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]ethanesulfonamide is sourced from PubChem (CID 167117621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).