4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide

C29H30N4O8S — CID 164699605

IUPAC4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]1NC2=O
InChIInChI=1S/C29H30N4O8S/c1-39-25-11-6-20-14-26(25)40-17-27(34)31-15-18-2-7-21(8-3-18)41-24-12-13-33(16-23(24)32-28(20)35)29(36)19-4-9-22(10-5-19)42(30,37)38/h2-11,14,23-24H,12-13,15-17H2,1H3,(H,31,34)(H,32,35)(H2,30,37,38)/t23-,24+/m0/s1
InChIKeyIYSNVPCVPBJQDG-BJKOFHAPSA-N
MW594.65 g/mol
LogP1.44
Rot. Bonds3

About 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide

4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide (PubChem CID 164699605) has the molecular formula C29H30N4O8S and a molecular weight of 594.65 g/mol. Its IUPAC name is 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide
PubChem CID164699605
Molecular FormulaC29H30N4O8S
Molecular Weight594.65 g/mol
Exact Mass594.18
IUPAC Name4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide
SMILESCOc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]1NC2=O
InChIInChI=1S/C29H30N4O8S/c1-39-25-11-6-20-14-26(25)40-17-27(34)31-15-18-2-7-21(8-3-18)41-24-12-13-33(16-23(24)32-28(20)35)29(36)19-4-9-22(10-5-19)42(30,37)38/h2-11,14,23-24H,12-13,15-17H2,1H3,(H,31,34)(H,32,35)(H2,30,37,38)/t23-,24+/m0/s1
InChIKeyIYSNVPCVPBJQDG-BJKOFHAPSA-N
XLogP1.44
TPSA166.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide with MolForge

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Related Compounds

(3R,8S)-14-methoxy-6-(3-phenylbenzoyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164694359
(3S,8S)-6-(4-tert-butylbenzoyl)-14-methyl-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164698202
(3R,8S)-14-methoxy-6-(4-propylthiadiazole-5-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696857
(3S,7S)-5-(cyclopropanecarbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135120296
(3S,7S)-5-[4-(3-hydroxy-3-methylbutyl)benzoyl]-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135106869
(3S,7S)-13-methoxy-5-propanoyl-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135095477
(3S,7S)-5-(1-ethyl-2-oxopyridine-4-carbonyl)-13-methoxy-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(23),10(25),11,13,20(24),21-hexaene-9,17-dione
CID 135113660
N-[5-chloro-2-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]phenyl]propanamide
CID 164700320
(3R,8S)-23-fluoro-14-methoxy-6-(1-methyl-2-oxopyridine-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163314296
4-[(3S,7S)-13,22-dimethoxy-9,17-dioxo-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-5-carbonyl]-N-propylbenzenesulfonamide
CID 164693586
(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164693867
(3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164694855

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide (CID 164699605) is 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide is COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@@H]1CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C[C@@H]1NC2=O.
What is the InChIKey of 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide?
The InChIKey is IYSNVPCVPBJQDG-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H30N4O8S/c1-39-25-11-6-20-14-26(25)40-17-27(34)31-15-18-2-7-21(8-3-18)41-24-12-13-33(16-23(24)32-28(20)35)29(36)19-4-9-22(10-5-19)42(30,37)38/h2-11,14,23-24H,12-13,15-17H2,1H3,(H,31,34)(H,32,35)(H2,30,37,38)/t23-,24+/m0/s1.
What are the key properties of 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide?
4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide has a molecular weight of 594.65 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,8S)-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.2.2.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]benzenesulfonamide is sourced from PubChem (CID 164699605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).