4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide

C33H43N3O9S2 — CID 6419598

IUPAC4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]2C)cc1
InChIInChI=1S/C33H43N3O9S2/c1-22-12-16-27(17-13-22)46(40,41)35-29-20-44-32(38)11-7-9-25(4)30(36-47(42,43)28-18-14-23(2)15-19-28)21-45-33(39)26(5)34-31(37)10-6-8-24(29)3/h6-9,12-19,24-26,29-30,35-36H,10-11,20-21H2,1-5H3,(H,34,37)/b8-6+,9-7+/t24-,25-,26+,29-,30-/m1/s1
InChIKeyGKKIPFMPCBTSQL-FATSULRNSA-N
MW689.85 g/mol
LogP3.07
Rot. Bonds6

About 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide

4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide (PubChem CID 6419598) has the molecular formula C33H43N3O9S2 and a molecular weight of 689.85 g/mol. Its IUPAC name is 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide
PubChem CID6419598
Molecular FormulaC33H43N3O9S2
Molecular Weight689.85 g/mol
Exact Mass689.24
IUPAC Name4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]2C)cc1
InChIInChI=1S/C33H43N3O9S2/c1-22-12-16-27(17-13-22)46(40,41)35-29-20-44-32(38)11-7-9-25(4)30(36-47(42,43)28-18-14-23(2)15-19-28)21-45-33(39)26(5)34-31(37)10-6-8-24(29)3/h6-9,12-19,24-26,29-30,35-36H,10-11,20-21H2,1-5H3,(H,34,37)/b8-6+,9-7+/t24-,25-,26+,29-,30-/m1/s1
InChIKeyGKKIPFMPCBTSQL-FATSULRNSA-N
XLogP3.07
TPSA174.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.85
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[(3S,7Z,9R,10R,15Z,17S,18S)-18-methoxy-3,9,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]-4-methylbenzenesulfonamide
CID 16758301
N-[(3S,7Z,9R,10R,15Z,17S,18R)-18-methoxy-3,9,17-trimethyl-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]-4-methylbenzenesulfonamide
CID 16758296
N-[(1R,6E,8R,9S,14E,16R,17S,20S)-20-hydroxy-8,16-dimethyl-4,12-dioxo-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-trien-9-yl]-4-methylbenzenesulfonamide
CID 6419596
(3R,7E,9S,10R,14R)-10-methoxy-3,9,14-trimethyl-1,12-dioxa-4-azacyclopentadec-7-ene-2,5,13-trione
CID 6419663
4-methyl-N-[(1S,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 11097522
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-4-methylbenzenesulfonamide
CID 7728447
4-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726682
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methylbenzenesulfonamide
CID 11230584
N-[(1S,2R)-2-bromocyclohexyl]-4-methylbenzenesulfonamide
CID 134933905
N-cyclopent-2-en-1-yl-4-methylbenzenesulfonamide
CID 11183983
N-[2-(bromomethyl)cyclopentyl]-4-methylbenzenesulfonamide
CID 106367542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide (CID 6419598) is 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2COC(=O)C/C=C/[C@@H](C)[C@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)[C@H](C)NC(=O)C/C=C/[C@H]2C)cc1.
What is the InChIKey of 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide?
The InChIKey is GKKIPFMPCBTSQL-FATSULRNSA-N. The full InChI is InChI=1S/C33H43N3O9S2/c1-22-12-16-27(17-13-22)46(40,41)35-29-20-44-32(38)11-7-9-25(4)30(36-47(42,43)28-18-14-23(2)15-19-28)21-45-33(39)26(5)34-31(37)10-6-8-24(29)3/h6-9,12-19,24-26,29-30,35-36H,10-11,20-21H2,1-5H3,(H,34,37)/b8-6+,9-7+/t24-,25-,26+,29-,30-/m1/s1.
What are the key properties of 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide?
4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide has a molecular weight of 689.85 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(3S,7E,9R,10S,15E,17R,18S)-3,9,17-trimethyl-18-[(4-methylphenyl)sulfonylamino]-2,5,13-trioxo-1,12-dioxa-4-azacyclononadeca-7,15-dien-10-yl]benzenesulfonamide is sourced from PubChem (CID 6419598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).