N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

C42H51N3O6S — CID 11227928

IUPACN-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C42H51N3O6S/c1-52(48,49)44-40-27-39(20-21-41(40)51-29-33-10-6-3-7-11-33)50-30-38(46)28-43-37-18-16-35(17-19-37)34-12-14-36(15-13-34)42(47)45-24-22-32(23-25-45)26-31-8-4-2-5-9-31/h2-15,20-21,27,32,35,37-38,43-44,46H,16-19,22-26,28-30H2,1H3/t35?,37?,38-/m0/s1
InChIKeyBCSOOTKYUNCANS-DXMKBZPUSA-N
MW725.95 g/mol
LogP6.79
Rot. Bonds15

About N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide

N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (PubChem CID 11227928) has the molecular formula C42H51N3O6S and a molecular weight of 725.95 g/mol. Its IUPAC name is N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
PubChem CID11227928
Molecular FormulaC42H51N3O6S
Molecular Weight725.95 g/mol
Exact Mass725.35
IUPAC NameN-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)CC2)ccc1OCc1ccccc1
InChIInChI=1S/C42H51N3O6S/c1-52(48,49)44-40-27-39(20-21-41(40)51-29-33-10-6-3-7-11-33)50-30-38(46)28-43-37-18-16-35(17-19-37)34-12-14-36(15-13-34)42(47)45-24-22-32(23-25-45)26-31-8-4-2-5-9-31/h2-15,20-21,27,32,35,37-38,43-44,46H,16-19,22-26,28-30H2,1H3/t35?,37?,38-/m0/s1
InChIKeyBCSOOTKYUNCANS-DXMKBZPUSA-N
XLogP6.79
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.95
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoic acid
CID 11444477
N-[5-[(2R)-3-[benzyl-[4-(4-hydroxyphenyl)cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 69198025
[4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]phenyl] ethaneperoxoate
CID 87802355
tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
CID 68583502
N-[5-[(2R)-3-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-7-ylmethylamino)-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide
CID 66648411
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
4-[4-[[(2S)-2-hydroxy-3-[(3-methylsulfonyl-2-oxo-1,3-benzoxazol-5-yl)oxy]propyl]amino]cyclohexyl]benzamide
CID 69202458
4-[4-[2-[[2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]propoxy]phenyl]benzoic acid
CID 23134144
N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 22182063
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
[4-[(2S)-2-[[(2R)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]propyl]phenyl]-(phenoxymethyl)phosphinic acid
CID 67683595

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide (CID 11227928) is N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCC(c3ccc(C(=O)N4CCC(Cc5ccccc5)CC4)cc3)CC2)ccc1OCc1ccccc1.
What is the InChIKey of N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
The InChIKey is BCSOOTKYUNCANS-DXMKBZPUSA-N. The full InChI is InChI=1S/C42H51N3O6S/c1-52(48,49)44-40-27-39(20-21-41(40)51-29-33-10-6-3-7-11-33)50-30-38(46)28-43-37-18-16-35(17-19-37)34-12-14-36(15-13-34)42(47)45-24-22-32(23-25-45)26-31-8-4-2-5-9-31/h2-15,20-21,27,32,35,37-38,43-44,46H,16-19,22-26,28-30H2,1H3/t35?,37?,38-/m0/s1.
What are the key properties of N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide?
N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide has a molecular weight of 725.95 g/mol, XLogP of 6.79, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[[4-[4-(4-benzylpiperidine-1-carbonyl)phenyl]cyclohexyl]amino]-2-hydroxypropoxy]-2-phenylmethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 11227928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).