N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide

C23H25N3O4S — CID 10388492

IUPACN-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H](C2)[C@H]2CN3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H25N3O4S/c1-14-2-5-17(6-3-14)31(27,28)25-24-16-4-7-21-19(9-16)20-12-26(21)11-15-8-22-23(10-18(15)20)30-13-29-22/h2-3,5-6,8,10,19-21,25H,4,7,9,11-13H2,1H3/b24-16+/t19-,20-,21-/m0/s1
InChIKeyFHDNFQHTOGCYOH-QGGNGWFWSA-N
MW439.54 g/mol
LogP3.14
Rot. Bonds3

About N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide

N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide (PubChem CID 10388492) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide
PubChem CID10388492
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H](C2)[C@H]2CN3Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C23H25N3O4S/c1-14-2-5-17(6-3-14)31(27,28)25-24-16-4-7-21-19(9-16)20-12-26(21)11-15-8-22-23(10-18(15)20)30-13-29-22/h2-3,5-6,8,10,19-21,25H,4,7,9,11-13H2,1H3/b24-16+/t19-,20-,21-/m0/s1
InChIKeyFHDNFQHTOGCYOH-QGGNGWFWSA-N
XLogP3.14
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide (CID 10388492) is N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C2\CC[C@H]3[C@@H](C2)[C@H]2CN3Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide?
The InChIKey is FHDNFQHTOGCYOH-QGGNGWFWSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-14-2-5-17(6-3-14)31(27,28)25-24-16-4-7-21-19(9-16)20-12-26(21)11-15-8-22-23(10-18(15)20)30-13-29-22/h2-3,5-6,8,10,19-21,25H,4,7,9,11-13H2,1H3/b24-16+/t19-,20-,21-/m0/s1.
What are the key properties of N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide?
N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide has a molecular weight of 439.54 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(1R,13S,18S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-16-ylidene]amino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10388492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).