CID 161088348

C57H52Br4N10O9S9 — CID 161088348

IUPAC—
SMILESCC(=O)Cc1cc2c(Br)c[nH]c2cn1.CC(=O)Cc1cc2c(Br)cn(S(=O)(=O)c3ccc(C)cc3)c2cn1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(CC(N)=O)ncc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(N)ncc32)cc1.S.S=S.S=S=S
InChIInChI=1S/C17H15BrN2O3S.C16H14BrN3O3S.C14H12BrN3O2S.C10H9BrN2O.S3.S2.H2S/c1-11-3-5-14(6-4-11)24(22,23)20-10-16(18)15-8-13(7-12(2)21)19-9-17(15)20;1-10-2-4-12(5-3-10)24(22,23)20-9-14(17)13-6-11(7-16(18)21)19-8-15(13)20;1-9-2-4-10(5-3-9)21(19,20)18-8-12(15)11-6-14(16)17-7-13(11)18;1-6(14)2-7-3-8-9(11)4-13-10(8)5-12-7;1-3-2;1-2;/h3-6,8-10H,7H2,1-2H3;2-6,8-9H,7H2,1H3,(H2,18,21);2-8H,1H3,(H2,16,17);3-5,13H,2H2,1H3;;;1H2
InChIKeyUGVHJXHWYNGONN-UHFFFAOYSA-N
MW1629.32 g/mol
LogP11.33
Rot. Bonds12

About CID 161088348

CID 161088348 (PubChem CID 161088348) has the molecular formula C57H52Br4N10O9S9 and a molecular weight of 1629.32 g/mol.

Molecular Properties

Compound NameCID 161088348
PubChem CID161088348
Molecular FormulaC57H52Br4N10O9S9
Molecular Weight1629.32 g/mol
Exact Mass1623.81
IUPAC Name—
SMILESCC(=O)Cc1cc2c(Br)c[nH]c2cn1.CC(=O)Cc1cc2c(Br)cn(S(=O)(=O)c3ccc(C)cc3)c2cn1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(CC(N)=O)ncc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(N)ncc32)cc1.S.S=S.S=S=S
InChIInChI=1S/C17H15BrN2O3S.C16H14BrN3O3S.C14H12BrN3O2S.C10H9BrN2O.S3.S2.H2S/c1-11-3-5-14(6-4-11)24(22,23)20-10-16(18)15-8-13(7-12(2)21)19-9-17(15)20;1-10-2-4-12(5-3-10)24(22,23)20-9-14(17)13-6-11(7-16(18)21)19-8-15(13)20;1-9-2-4-10(5-3-9)21(19,20)18-8-12(15)11-6-14(16)17-7-13(11)18;1-6(14)2-7-3-8-9(11)4-13-10(8)5-12-7;1-3-2;1-2;/h3-6,8-10H,7H2,1-2H3;2-6,8-9H,7H2,1H3,(H2,18,21);2-8H,1H3,(H2,16,17);3-5,13H,2H2,1H3;;;1H2
InChIKeyUGVHJXHWYNGONN-UHFFFAOYSA-N
XLogP11.33
TPSA287.81 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.32
LogP ≤ 511.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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Related Compounds

1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
CID 161088350
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
6-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 144813630
1-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 73014138
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
CID 71680984
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
2-amino-4-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-(2-methylprop-2-enyl)-1H-imidazol-5-one
CID 42639693
[4-[5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]phenyl]methanamine
CID 66778359
3-bromo-1-(2,4,6-trimethylphenyl)sulfonylindole
CID 13349625
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolo[2,3-c]pyridine-5-carbaldehyde
CID 155268495
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
3-bromo-5,7-difluoro-1-(4-methylphenyl)sulfonylindole
CID 118871807

Frequently Asked Questions

What is the IUPAC name of CID 161088348?
The IUPAC name of CID 161088348 (CID 161088348) is not available.
What is the SMILES notation for CID 161088348?
The canonical SMILES for CID 161088348 is CC(=O)Cc1cc2c(Br)c[nH]c2cn1.CC(=O)Cc1cc2c(Br)cn(S(=O)(=O)c3ccc(C)cc3)c2cn1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(CC(N)=O)ncc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cc(N)ncc32)cc1.S.S=S.S=S=S.
What is the InChIKey of CID 161088348?
The InChIKey is UGVHJXHWYNGONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O3S.C16H14BrN3O3S.C14H12BrN3O2S.C10H9BrN2O.S3.S2.H2S/c1-11-3-5-14(6-4-11)24(22,23)20-10-16(18)15-8-13(7-12(2)21)19-9-17(15)20;1-10-2-4-12(5-3-10)24(22,23)20-9-14(17)13-6-11(7-16(18)21)19-8-15(13)20;1-9-2-4-10(5-3-9)21(19,20)18-8-12(15)11-6-14(16)17-7-13(11)18;1-6(14)2-7-3-8-9(11)4-13-10(8)5-12-7;1-3-2;1-2;/h3-6,8-10H,7H2,1-2H3;2-6,8-9H,7H2,1H3,(H2,18,21);2-8H,1H3,(H2,16,17);3-5,13H,2H2,1H3;;;1H2.
What are the key properties of CID 161088348?
CID 161088348 has a molecular weight of 1629.32 g/mol, XLogP of 11.33, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161088348 is sourced from PubChem (CID 161088348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).