(15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide

C24H33N3O4S — CID 10766355

IUPAC(15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide
SMILESCC[C@@]12C=C(CO)n3c4c(c5ccc(S(=O)(=O)NCCCOC)cc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C24H33N3O4S/c1-3-24-9-4-11-26-12-8-20-19-7-6-18(32(29,30)25-10-5-13-31-2)14-21(19)27(17(15-24)16-28)22(20)23(24)26/h6-7,14-15,23,25,28H,3-5,8-13,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyZQOLAWFJGHWGCM-RPWUZVMVSA-N
MW459.61 g/mol
LogP2.89
Rot. Bonds8

About (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide

(15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide (PubChem CID 10766355) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide.

Molecular Properties

Compound Name(15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide
PubChem CID10766355
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide
SMILESCC[C@@]12C=C(CO)n3c4c(c5ccc(S(=O)(=O)NCCCOC)cc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C24H33N3O4S/c1-3-24-9-4-11-26-12-8-20-19-7-6-18(32(29,30)25-10-5-13-31-2)14-21(19)27(17(15-24)16-28)22(20)23(24)26/h6-7,14-15,23,25,28H,3-5,8-13,16H2,1-2H3/t23-,24+/m1/s1
InChIKeyZQOLAWFJGHWGCM-RPWUZVMVSA-N
XLogP2.89
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide?
The IUPAC name of (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide (CID 10766355) is (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide.
What is the SMILES notation for (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide?
The canonical SMILES for (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide is CC[C@@]12C=C(CO)n3c4c(c5ccc(S(=O)(=O)NCCCOC)cc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide?
The InChIKey is ZQOLAWFJGHWGCM-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-3-24-9-4-11-26-12-8-20-19-7-6-18(32(29,30)25-10-5-13-31-2)14-21(19)27(17(15-24)16-28)22(20)23(24)26/h6-7,14-15,23,25,28H,3-5,8-13,16H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide?
(15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide has a molecular weight of 459.61 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-15-ethyl-17-(hydroxymethyl)-N-(3-methoxypropyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2(7),3,5,8(18),16-pentaene-4-sulfonamide is sourced from PubChem (CID 10766355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).