N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide

C31H38N4O4S — CID 67037740

IUPACN-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C31H38N4O4S/c1-40(37,38)32-28-9-13-30(14-10-28)39-29-11-7-26(8-12-29)24-33-17-15-27(16-18-33)31(36)35-21-19-34(20-22-35)23-25-5-3-2-4-6-25/h2-14,27,32H,15-24H2,1H3
InChIKeyKDVDNEPAVWBJSF-UHFFFAOYSA-N
MW562.74 g/mol
LogP4.41
Rot. Bonds9

About N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide

N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide (PubChem CID 67037740) has the molecular formula C31H38N4O4S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
PubChem CID67037740
Molecular FormulaC31H38N4O4S
Molecular Weight562.74 g/mol
Exact Mass562.26
IUPAC NameN-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C31H38N4O4S/c1-40(37,38)32-28-9-13-30(14-10-28)39-29-11-7-26(8-12-29)24-33-17-15-27(16-18-33)31(36)35-21-19-34(20-22-35)23-25-5-3-2-4-6-25/h2-14,27,32H,15-24H2,1H3
InChIKeyKDVDNEPAVWBJSF-UHFFFAOYSA-N
XLogP4.41
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 67037713
4-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]-N-phenylpiperazine-1-carboxamide;hydrochloride
CID 67037712
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038237
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-phenylmethoxyurea;hydrochloride
CID 87244873
3-benzyl-1-ethyl-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 67038236
1-cyclohexyl-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037946
4-[[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoylamino]benzoic acid
CID 67038828
[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid;hydrochloride
CID 141226473
[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-(5-phenylpent-2-ynyl)carbamic acid
CID 141226474
1-(4-hydroxyphenyl)-3-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67038572
1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]-3-(4-methoxyphenyl)urea
CID 67038164
N-benzyl-4-[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]amino]benzamide;hydrochloride
CID 142688788

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide (CID 67037740) is N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(C(=O)N4CCN(Cc5ccccc5)CC4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
The InChIKey is KDVDNEPAVWBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S/c1-40(37,38)32-28-9-13-30(14-10-28)39-29-11-7-26(8-12-29)24-33-17-15-27(16-18-33)31(36)35-21-19-34(20-22-35)23-25-5-3-2-4-6-25/h2-14,27,32H,15-24H2,1H3.
What are the key properties of N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide?
N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide has a molecular weight of 562.74 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 67037740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).