N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide

C31H30ClN5O5S — CID 123209284

IUPACN-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Cc3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)c2)cc1
InChIInChI=1S/C31H30ClN5O5S/c1-42-24-7-2-21(3-8-24)30(39)36-23-6-11-28(32)27(17-23)29(38)16-20-18-34-31(35-19-20)37-22-4-9-25(10-5-22)43(40,41)26-12-14-33-15-13-26/h2-11,17-19,26,33H,12-16H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyBDIDNVZOYGYWCQ-UHFFFAOYSA-N
MW620.13 g/mol
LogP5.09
Rot. Bonds10

About N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide

N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide (PubChem CID 123209284) has the molecular formula C31H30ClN5O5S and a molecular weight of 620.13 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide
PubChem CID123209284
Molecular FormulaC31H30ClN5O5S
Molecular Weight620.13 g/mol
Exact Mass619.17
IUPAC NameN-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Cc3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)c2)cc1
InChIInChI=1S/C31H30ClN5O5S/c1-42-24-7-2-21(3-8-24)30(39)36-23-6-11-28(32)27(17-23)29(38)16-20-18-34-31(35-19-20)37-22-4-9-25(10-5-22)43(40,41)26-12-14-33-15-13-26/h2-11,17-19,26,33H,12-16H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyBDIDNVZOYGYWCQ-UHFFFAOYSA-N
XLogP5.09
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 69442575
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
CID 123289085
N-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109269304
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42362945
N-[5-(3,4-dichloroanilino)-2-pyridinyl]-4-methoxybenzamide
CID 113036697
N-[6-(2,5-dichloroanilino)-3-pyridinyl]-4-methoxybenzamide
CID 113022276
2-(4-fluoroanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109268538
ethyl 2-chloro-4-[(4-methoxybenzoyl)amino]benzoate
CID 92673889
4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2092735
tert-butyl 4-[4-[[5-[(2-chloro-5-methoxybenzoyl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 58748690
2-(4-acetylanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109269511
N-(3-chloro-2-methylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109268932

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide (CID 123209284) is N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)Cc3cnc(Nc4ccc(S(=O)(=O)C5CCNCC5)cc4)nc3)c2)cc1.
What is the InChIKey of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide?
The InChIKey is BDIDNVZOYGYWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O5S/c1-42-24-7-2-21(3-8-24)30(39)36-23-6-11-28(32)27(17-23)29(38)16-20-18-34-31(35-19-20)37-22-4-9-25(10-5-22)43(40,41)26-12-14-33-15-13-26/h2-11,17-19,26,33H,12-16H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide?
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide has a molecular weight of 620.13 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]acetyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 123209284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).