N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C27H37N7O5S — CID 174453202

IUPACN-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCCN(Cc1nn[nH]n1)C(=O)c1ccc(N2CCC(NCC(O)c3ccc(O)c(S(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C27H37N7O5S/c1-3-4-13-34(18-26-29-31-32-30-26)27(37)19-5-8-22(9-6-19)33-14-11-21(12-15-33)28-17-24(36)20-7-10-23(35)25(16-20)40(2,38)39/h5-10,16,21,24,28,35-36H,3-4,11-15,17-18H2,1-2H3,(H,29,30,31,32)
InChIKeyQWFMLEOKGMWLBT-UHFFFAOYSA-N
MW571.70 g/mol
LogP2.04
Rot. Bonds12

About N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide

N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 174453202) has the molecular formula C27H37N7O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound NameN-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID174453202
Molecular FormulaC27H37N7O5S
Molecular Weight571.70 g/mol
Exact Mass571.26
IUPAC NameN-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESCCCCN(Cc1nn[nH]n1)C(=O)c1ccc(N2CCC(NCC(O)c3ccc(O)c(S(C)(=O)=O)c3)CC2)cc1
InChIInChI=1S/C27H37N7O5S/c1-3-4-13-34(18-26-29-31-32-30-26)27(37)19-5-8-22(9-6-19)33-14-11-21(12-15-33)28-17-24(36)20-7-10-23(35)25(16-20)40(2,38)39/h5-10,16,21,24,28,35-36H,3-4,11-15,17-18H2,1-2H3,(H,29,30,31,32)
InChIKeyQWFMLEOKGMWLBT-UHFFFAOYSA-N
XLogP2.04
TPSA164.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-amino-3-[4-[4-[[(2R)-2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]anilino]-3-oxopropanoate
CID 174453151
2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetic acid
CID 10553602
ethyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]benzoyl]amino]acetate
CID 10626150
2-[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]acetic acid
CID 10718924
tert-butyl 2-[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 10212277
[[4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]carbamoylamino] butanoate
CID 91452387
4-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]-N-phenylmethoxybenzamide
CID 87937669
ethyl 2-[[4-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]phenyl]sulfonyl-(2-methylpropyl)amino]acetate
CID 70129562
N-[5-[2-[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]piperidin-4-yl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
CID 22220546
[N-hept-1-en-3-ylsulfonyl-4-[4-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]piperidin-1-yl]anilino] 3-phenylpropanoate
CID 174465620
ethyl 6-[4-[[2-hydroxy-3-(4-hydroxy-3-methylsulfonylphenoxy)propyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 18768664
1-hexyl-3-[4-[[4-[4-[[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]amino]piperidin-1-yl]phenyl]sulfamoyl]phenyl]urea
CID 22220209

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 174453202) is N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCCN(Cc1nn[nH]n1)C(=O)c1ccc(N2CCC(NCC(O)c3ccc(O)c(S(C)(=O)=O)c3)CC2)cc1.
What is the InChIKey of N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is QWFMLEOKGMWLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O5S/c1-3-4-13-34(18-26-29-31-32-30-26)27(37)19-5-8-22(9-6-19)33-14-11-21(12-15-33)28-17-24(36)20-7-10-23(35)25(16-20)40(2,38)39/h5-10,16,21,24,28,35-36H,3-4,11-15,17-18H2,1-2H3,(H,29,30,31,32).
What are the key properties of N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide?
N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 571.70 g/mol, XLogP of 2.04, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 174453202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).