1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate

C30H41F3N4O7S2 — CID 174546190

IUPAC1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate
SMILESCC(C)(C)OC=O.CN(CCNS(=O)(=O)CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)NC1CCNCC1
InChIInChI=1S/C25H31F3N4O5S2.C5H10O2/c1-32(24(33)31-20-11-13-29-14-12-20)16-15-30-38(34,35)17-5-6-19-18-22(9-10-23(19)25(26,27)28)39(36,37)21-7-3-2-4-8-21;1-5(2,3)7-4-6/h2-10,18,20,29-30H,11-17H2,1H3,(H,31,33);4H,1-3H3
InChIKeyQDKQIKHGKSAQEB-UHFFFAOYSA-N
MW690.81 g/mol
LogP3.82
Rot. Bonds11

About 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate

1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate (PubChem CID 174546190) has the molecular formula C30H41F3N4O7S2 and a molecular weight of 690.81 g/mol. Its IUPAC name is 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate.

Molecular Properties

Compound Name1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate
PubChem CID174546190
Molecular FormulaC30H41F3N4O7S2
Molecular Weight690.81 g/mol
Exact Mass690.24
IUPAC Name1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate
SMILESCC(C)(C)OC=O.CN(CCNS(=O)(=O)CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)NC1CCNCC1
InChIInChI=1S/C25H31F3N4O5S2.C5H10O2/c1-32(24(33)31-20-11-13-29-14-12-20)16-15-30-38(34,35)17-5-6-19-18-22(9-10-23(19)25(26,27)28)39(36,37)21-7-3-2-4-8-21;1-5(2,3)7-4-6/h2-10,18,20,29-30H,11-17H2,1H3,(H,31,33);4H,1-3H3
InChIKeyQDKQIKHGKSAQEB-UHFFFAOYSA-N
XLogP3.82
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.81
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate?
The IUPAC name of 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate (CID 174546190) is 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate.
What is the SMILES notation for 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate?
The canonical SMILES for 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate is CC(C)(C)OC=O.CN(CCNS(=O)(=O)CC=Cc1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F)C(=O)NC1CCNCC1.
What is the InChIKey of 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate?
The InChIKey is QDKQIKHGKSAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O5S2.C5H10O2/c1-32(24(33)31-20-11-13-29-14-12-20)16-15-30-38(34,35)17-5-6-19-18-22(9-10-23(19)25(26,27)28)39(36,37)21-7-3-2-4-8-21;1-5(2,3)7-4-6/h2-10,18,20,29-30H,11-17H2,1H3,(H,31,33);4H,1-3H3.
What are the key properties of 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate?
1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate has a molecular weight of 690.81 g/mol, XLogP of 3.82, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-(benzenesulfonyl)-2-(trifluoromethyl)phenyl]prop-2-enylsulfonylamino]ethyl]-1-methyl-3-piperidin-4-ylurea;tert-butyl formate is sourced from PubChem (CID 174546190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).