(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide

C27H40N4O6S — CID 155984570

IUPAC(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCC[C@H]2NC(=O)COc3ccccc3C(=O)N[C@@H]3CCOC[C@@H]3C/C=C/C[C@@H]21
InChIInChI=1S/C27H40N4O6S/c1-3-30(4-2)38(34,35)31-16-9-12-23-24(31)13-7-5-10-20-18-36-17-15-22(20)29-27(33)21-11-6-8-14-25(21)37-19-26(32)28-23/h5-8,11,14,20,22-24H,3-4,9-10,12-13,15-19H2,1-2H3,(H,28,32)(H,29,33)/b7-5+/t20-,22+,23+,24-/m0/s1
InChIKeyZQASBLSKVTZVEJ-JXAKQUJNSA-N
MW548.71 g/mol
LogP2.09
Rot. Bonds4

About (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide

(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide (PubChem CID 155984570) has the molecular formula C27H40N4O6S and a molecular weight of 548.71 g/mol. Its IUPAC name is (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide.

Molecular Properties

Compound Name(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide
PubChem CID155984570
Molecular FormulaC27H40N4O6S
Molecular Weight548.71 g/mol
Exact Mass548.27
IUPAC Name(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCC[C@H]2NC(=O)COc3ccccc3C(=O)N[C@@H]3CCOC[C@@H]3C/C=C/C[C@@H]21
InChIInChI=1S/C27H40N4O6S/c1-3-30(4-2)38(34,35)31-16-9-12-23-24(31)13-7-5-10-20-18-36-17-15-22(20)29-27(33)21-11-6-8-14-25(21)37-19-26(32)28-23/h5-8,11,14,20,22-24H,3-4,9-10,12-13,15-19H2,1-2H3,(H,28,32)(H,29,33)/b7-5+/t20-,22+,23+,24-/m0/s1
InChIKeyZQASBLSKVTZVEJ-JXAKQUJNSA-N
XLogP2.09
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide?
The IUPAC name of (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide (CID 155984570) is (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide.
What is the SMILES notation for (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide?
The canonical SMILES for (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide is CCN(CC)S(=O)(=O)N1CCC[C@H]2NC(=O)COc3ccccc3C(=O)N[C@@H]3CCOC[C@@H]3C/C=C/C[C@@H]21.
What is the InChIKey of (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide?
The InChIKey is ZQASBLSKVTZVEJ-JXAKQUJNSA-N. The full InChI is InChI=1S/C27H40N4O6S/c1-3-30(4-2)38(34,35)31-16-9-12-23-24(31)13-7-5-10-20-18-36-17-15-22(20)29-27(33)21-11-6-8-14-25(21)37-19-26(32)28-23/h5-8,11,14,20,22-24H,3-4,9-10,12-13,15-19H2,1-2H3,(H,28,32)(H,29,33)/b7-5+/t20-,22+,23+,24-/m0/s1.
What are the key properties of (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide?
(1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide has a molecular weight of 548.71 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R,19S,21E,24R)-N,N-diethyl-3,12-dioxo-10,26-dioxa-2,13,18-triazatetracyclo[22.4.0.04,9.014,19]octacosa-4,6,8,21-tetraene-18-sulfonamide is sourced from PubChem (CID 155984570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).