5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide

C30H36ClFN6O5S — CID 66814372

IUPAC5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1Cl)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H36ClFN6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)26(32)17-25(27)31)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h5-10,16-18,22,36H,3-4,11-15,19H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyQSGDFHRUZVUJRQ-UHFFFAOYSA-N
MW647.17 g/mol
LogP5.44
Rot. Bonds12

About 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide

5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide (PubChem CID 66814372) has the molecular formula C30H36ClFN6O5S and a molecular weight of 647.17 g/mol. Its IUPAC name is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide.

Molecular Properties

Compound Name5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide
PubChem CID66814372
Molecular FormulaC30H36ClFN6O5S
Molecular Weight647.17 g/mol
Exact Mass646.21
IUPAC Name5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide
SMILESCCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1Cl)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1
InChIInChI=1S/C30H36ClFN6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)26(32)17-25(27)31)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h5-10,16-18,22,36H,3-4,11-15,19H2,1-2H3,(H2,33,39)(H,35,40)
InChIKeyQSGDFHRUZVUJRQ-UHFFFAOYSA-N
XLogP5.44
TPSA146.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-Difluoro-5-[[(2-fluorophenyl)methyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
CID 57392808
2,4-Difluoro-5-({[(1-{[2-methyl-6-({4-[(methylsulfonyl)amino]phenyl}oxy)-3-pyridinyl]methyl}-4-piperidinyl)(3-fluorophenyl)amino]carbonyl}amino)benzamide
CID 57394529
5-[[[1-[[6-[2-Chloro-4-(methanesulfonamido)phenoxy]-2-methyl-3-pyridinyl]methyl]piperidin-4-yl]-(3-fluorophenyl)carbamoyl]amino]pyridine-2-carboxamide
CID 57403352
2-[4-[[1-[(4-Chlorophenyl)methyl]-5-methyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carboxamide
CID 68019738
2-[4-[[1-[(4-Chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-4-carboxamide
CID 68020944
5-({[Butyl(1-{[2-cyclopropyl-6-({4-[(methylsulfonyl)amino]phenyl}oxy)-3-pyridinyl]methyl}-4-piperidinyl)amino]carbonyl}amino)-2,4-difluorobenzamide
CID 68909663
2,4-Difluoro-5-({[(1-{[2-methyl-6-({4-[(methylsulfonyl)amino]phenyl}oxy)-3-pyridinyl]methyl}-4-piperidinyl)(phenyl)amino]carbonyl}amino)benzamide
CID 71010912
2,4-Difluoro-5-({[(3-fluorophenyl)(1-{[2-methyl-6-({4-[(methylsulfonyl)amino]phenyl}oxy)-3-pyridinyl]methyl}-4-piperidinyl)amino]carbonyl}amino)-N-(1-methylethyl)benzamide
CID 71589917
5-({[(2-Cyclopropylethyl)(1-{[2-methyl-6-({4-[(methylsulfonyl)amino]phenyl}oxy)-3-pyridinyl]methyl}-4-piperidinyl)amino]carbonyl}amino)-2,4-difluorobenzamide
CID 71589926
2,4-Difluoro-5-[({(3-fluorophenyl)[1-({2-methyl-6-[(4-{[(1-methylethyl)sulfonyl]amino}phenyl)oxy]-3-pyridinyl}methyl)-4-piperidinyl]amino}carbonyl)amino]benzamide
CID 71589927
5-({[(1-{[6-({4-[(Cyclopropylsulfonyl)amino]phenyl}oxy)-2-methyl-3-pyridinyl]methyl}-4-piperidinyl)(3-fluorophenyl)amino]carbonyl}amino)-2,4-difluorobenzamide
CID 71589928
2-[5-[[Butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorophenyl]acetamide
CID 11512990

Frequently Asked Questions

What is the IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide?
The IUPAC name of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide (CID 66814372) is 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide.
What is the SMILES notation for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide?
The canonical SMILES for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide is CCCCN(C(=O)Nc1cc(C(N)=O)c(F)cc1Cl)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)nc2)CC1.
What is the InChIKey of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide?
The InChIKey is QSGDFHRUZVUJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClFN6O5S/c1-3-4-13-38(30(40)35-27-16-24(29(33)39)26(32)17-25(27)31)22-11-14-37(15-12-22)19-20-5-10-28(34-18-20)43-23-8-6-21(7-9-23)36-44(2,41)42/h5-10,16-18,22,36H,3-4,11-15,19H2,1-2H3,(H2,33,39)(H,35,40).
What are the key properties of 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide?
5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide has a molecular weight of 647.17 g/mol, XLogP of 5.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]-4-chloro-2-fluorobenzamide is sourced from PubChem (CID 66814372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).