CID 162018739

C98H80Cl6N18O16S2 — CID 162018739

IUPAC—
SMILESCc1ccc(NC(=O)c2ccc(Cl)cn2)c(C(=O)Nc2ccc(-n3ccccc3=O)cc2)c1.Cc1ccc(NC(=O)c2ccc(Cl)cn2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.N=S(=O)=O.N=S(=O)=O.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)cn1.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2=O)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C25H23ClN4O3.C25H19ClN4O3.C24H20Cl2N4O3.C24H16Cl2N4O3.2HNO2S/c2*1-16-5-11-21(29-25(33)22-12-6-17(26)15-27-22)20(14-16)24(32)28-18-7-9-19(10-8-18)30-13-3-2-4-23(30)31;2*25-15-4-10-20(29-24(33)21-11-5-16(26)14-27-21)19(13-15)23(32)28-17-6-8-18(9-7-17)30-12-2-1-3-22(30)31;2*1-4(2)3/h5-12,14-15H,2-4,13H2,1H3,(H,28,32)(H,29,33);2-15H,1H3,(H,28,32)(H,29,33);4-11,13-14H,1-3,12H2,(H,28,32)(H,29,33);1-14H,(H,28,32)(H,29,33);2*1H
InChIKeyYULVCAVONCAYNN-UHFFFAOYSA-N
MW2042.68 g/mol
LogP19.47
Rot. Bonds20

About CID 162018739

CID 162018739 (PubChem CID 162018739) has the molecular formula C98H80Cl6N18O16S2 and a molecular weight of 2042.68 g/mol.

Molecular Properties

Compound NameCID 162018739
PubChem CID162018739
Molecular FormulaC98H80Cl6N18O16S2
Molecular Weight2042.68 g/mol
Exact Mass2038.36
IUPAC Name—
SMILESCc1ccc(NC(=O)c2ccc(Cl)cn2)c(C(=O)Nc2ccc(-n3ccccc3=O)cc2)c1.Cc1ccc(NC(=O)c2ccc(Cl)cn2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.N=S(=O)=O.N=S(=O)=O.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)cn1.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2=O)cc1)c1ccc(Cl)cn1
InChIInChI=1S/C25H23ClN4O3.C25H19ClN4O3.C24H20Cl2N4O3.C24H16Cl2N4O3.2HNO2S/c2*1-16-5-11-21(29-25(33)22-12-6-17(26)15-27-22)20(14-16)24(32)28-18-7-9-19(10-8-18)30-13-3-2-4-23(30)31;2*25-15-4-10-20(29-24(33)21-11-5-16(26)14-27-21)19(13-15)23(32)28-17-6-8-18(9-7-17)30-12-2-1-3-22(30)31;2*1-4(2)3/h5-12,14-15H,2-4,13H2,1H3,(H,28,32)(H,29,33);2-15H,1H3,(H,28,32)(H,29,33);4-11,13-14H,1-3,12H2,(H,28,32)(H,29,33);1-14H,(H,28,32)(H,29,33);2*1H
InChIKeyYULVCAVONCAYNN-UHFFFAOYSA-N
XLogP19.47
TPSA484.96 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.68
LogP ≤ 519.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

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Related Compounds

5-chloro-N-[3-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-4-pyridinyl]pyridine-2-carboxamide;5-chloro-N-[4-[[4-(2-oxo-1-pyridinyl)phenyl]carbamoyl]-3-pyridinyl]pyridine-2-carboxamide;2-[(5-chloropyridine-2-carbonyl)amino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pyridine-3-carboxamide;2-[(5-chloropyridine-2-carbonyl)amino]-N-[4-(2-oxo-1-pyridinyl)phenyl]pyridine-3-carboxamide;3-[(5-chloropyridine-2-carbonyl)amino]-N-[4-(2-oxo-1-pyridinyl)phenyl]pyridine-2-carboxamide
CID 161218145
N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyridine-2-carboxamide;N-(5-chloro-2-pyridinyl)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyridine-3-carboxamide;N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]pyridine-3-carboxamide
CID 158322028
2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686374
3-chloro-N-[4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687271
N-(4-chlorophenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36678322
5-chloro-N-[3-[[4-(2-oxopiperidin-1-yl)phenyl]carbamoyl]-4-pyridinyl]pyridine-2-carboxamide;3-[(5-chloropyridine-2-carbonyl)amino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pyridine-2-carboxamide;N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyridine-3-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyridine-4-carboxamide;N-(5-chloro-2-pyridinyl)-4-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]pyridine-3-carboxamide
CID 157147492
N-(2,5-dimethylphenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36675659
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 35893819
N-(2-chloro-4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 7760528
2,5-dichloro-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 26709772
N-[4-(2-oxopiperidin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7687294
2-N-(4-methylphenyl)-3-N-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrazine-2,3-dicarboxamide
CID 11509899

Frequently Asked Questions

What is the IUPAC name of CID 162018739?
The IUPAC name of CID 162018739 (CID 162018739) is not available.
What is the SMILES notation for CID 162018739?
The canonical SMILES for CID 162018739 is Cc1ccc(NC(=O)c2ccc(Cl)cn2)c(C(=O)Nc2ccc(-n3ccccc3=O)cc2)c1.Cc1ccc(NC(=O)c2ccc(Cl)cn2)c(C(=O)Nc2ccc(N3CCCCC3=O)cc2)c1.N=S(=O)=O.N=S(=O)=O.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)cn1.O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2=O)cc1)c1ccc(Cl)cn1.
What is the InChIKey of CID 162018739?
The InChIKey is YULVCAVONCAYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3.C25H19ClN4O3.C24H20Cl2N4O3.C24H16Cl2N4O3.2HNO2S/c2*1-16-5-11-21(29-25(33)22-12-6-17(26)15-27-22)20(14-16)24(32)28-18-7-9-19(10-8-18)30-13-3-2-4-23(30)31;2*25-15-4-10-20(29-24(33)21-11-5-16(26)14-27-21)19(13-15)23(32)28-17-6-8-18(9-7-17)30-12-2-1-3-22(30)31;2*1-4(2)3/h5-12,14-15H,2-4,13H2,1H3,(H,28,32)(H,29,33);2-15H,1H3,(H,28,32)(H,29,33);4-11,13-14H,1-3,12H2,(H,28,32)(H,29,33);1-14H,(H,28,32)(H,29,33);2*1H.
What are the key properties of CID 162018739?
CID 162018739 has a molecular weight of 2042.68 g/mol, XLogP of 19.47, 20 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162018739 is sourced from PubChem (CID 162018739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).