(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C31H32N6O5S2 — CID 155380772

IUPAC(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1C(=O)[C@@]2(C)C[C@]3(c4ccc(OCCCN=[N+]=[N-])cc4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@]1(C)S
InChIInChI=1S/C31H32N6O5S2/c1-29-20-31(21-14-16-22(17-15-21)42-19-9-18-33-34-32)24-12-7-8-13-25(24)37(44(40,41)23-10-5-4-6-11-23)26(31)36(29)28(39)30(2,43)35(3)27(29)38/h4-8,10-17,26,43H,9,18-20H2,1-3H3/t26-,29+,30-,31-/m0/s1
InChIKeyFIACWIKSCCCEPQ-CKQDHXSNSA-N
MW632.77 g/mol
LogP4.70
Rot. Bonds8

About (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 155380772) has the molecular formula C31H32N6O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID155380772
Molecular FormulaC31H32N6O5S2
Molecular Weight632.77 g/mol
Exact Mass632.19
IUPAC Name(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCN1C(=O)[C@@]2(C)C[C@]3(c4ccc(OCCCN=[N+]=[N-])cc4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@]1(C)S
InChIInChI=1S/C31H32N6O5S2/c1-29-20-31(21-14-16-22(17-15-21)42-19-9-18-33-34-32)24-12-7-8-13-25(24)37(44(40,41)23-10-5-4-6-11-23)26(31)36(29)28(39)30(2,43)35(3)27(29)38/h4-8,10-17,26,43H,9,18-20H2,1-3H3/t26-,29+,30-,31-/m0/s1
InChIKeyFIACWIKSCCCEPQ-CKQDHXSNSA-N
XLogP4.70
TPSA135.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.77
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 155380772) is (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is CN1C(=O)[C@@]2(C)C[C@]3(c4ccc(OCCCN=[N+]=[N-])cc4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@]1(C)S.
What is the InChIKey of (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is FIACWIKSCCCEPQ-CKQDHXSNSA-N. The full InChI is InChI=1S/C31H32N6O5S2/c1-29-20-31(21-14-16-22(17-15-21)42-19-9-18-33-34-32)24-12-7-8-13-25(24)37(44(40,41)23-10-5-4-6-11-23)26(31)36(29)28(39)30(2,43)35(3)27(29)38/h4-8,10-17,26,43H,9,18-20H2,1-3H3/t26-,29+,30-,31-/m0/s1.
What are the key properties of (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 632.77 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 155380772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).