1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea

C31H47N5O5S2 — CID 3011735

IUPAC1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea
SMILESCCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1
InChIInChI=1S/C31H47N5O5S2/c1-4-36(31(37)32-25-26-11-13-29(14-12-26)42(3,38)39)28-15-18-33(19-16-28)20-17-30(27-9-7-6-8-10-27)34-21-23-35(24-22-34)43(40,41)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3,(H,32,37)
InChIKeyVKDKVXAYRSEFSB-UHFFFAOYSA-N
MW633.88 g/mol
LogP3.18
Rot. Bonds12

About 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea

1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea (PubChem CID 3011735) has the molecular formula C31H47N5O5S2 and a molecular weight of 633.88 g/mol. Its IUPAC name is 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea
PubChem CID3011735
Molecular FormulaC31H47N5O5S2
Molecular Weight633.88 g/mol
Exact Mass633.30
IUPAC Name1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea
SMILESCCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1
InChIInChI=1S/C31H47N5O5S2/c1-4-36(31(37)32-25-26-11-13-29(14-12-26)42(3,38)39)28-15-18-33(19-16-28)20-17-30(27-9-7-6-8-10-27)34-21-23-35(24-22-34)43(40,41)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3,(H,32,37)
InChIKeyVKDKVXAYRSEFSB-UHFFFAOYSA-N
XLogP3.18
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.88
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea (CID 3011735) is 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea is CCN(C(=O)NCc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)N2CCN(S(=O)(=O)CC)CC2)CC1.
What is the InChIKey of 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea?
The InChIKey is VKDKVXAYRSEFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O5S2/c1-4-36(31(37)32-25-26-11-13-29(14-12-26)42(3,38)39)28-15-18-33(19-16-28)20-17-30(27-9-7-6-8-10-27)34-21-23-35(24-22-34)43(40,41)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3,(H,32,37).
What are the key properties of 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea?
1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea has a molecular weight of 633.88 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 3011735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).