benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

C30H30F3N5O6S — CID 67152820

IUPACbenzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H30F3N5O6S/c1-35-45(42,43)23-10-7-21(8-11-23)27(40)38-15-13-20(14-16-38)24-12-9-22(17-25(24)30(31,32)33)26(39)36-28(34)37-29(41)44-18-19-5-3-2-4-6-19/h2-12,17,20,35H,13-16,18H2,1H3,(H3,34,36,37,39,41)
InChIKeyNDKMPDLVRQPYFL-UHFFFAOYSA-N
MW645.66 g/mol
LogP4.01
Rot. Bonds7

About benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate

benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (PubChem CID 67152820) has the molecular formula C30H30F3N5O6S and a molecular weight of 645.66 g/mol. Its IUPAC name is benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
PubChem CID67152820
Molecular FormulaC30H30F3N5O6S
Molecular Weight645.66 g/mol
Exact Mass645.19
IUPAC Namebenzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
SMILESCNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C30H30F3N5O6S/c1-35-45(42,43)23-10-7-21(8-11-23)27(40)38-15-13-20(14-16-38)24-12-9-22(17-25(24)30(31,32)33)26(39)36-28(34)37-29(41)44-18-19-5-3-2-4-6-19/h2-12,17,20,35H,13-16,18H2,1H3,(H3,34,36,37,39,41)
InChIKeyNDKMPDLVRQPYFL-UHFFFAOYSA-N
XLogP4.01
TPSA160.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.66
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The IUPAC name of benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate (CID 67152820) is benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate.
What is the SMILES notation for benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The canonical SMILES for benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is CNS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)NC(N)=NC(=O)OCc4ccccc4)cc3C(F)(F)F)CC2)cc1.
What is the InChIKey of benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
The InChIKey is NDKMPDLVRQPYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O6S/c1-35-45(42,43)23-10-7-21(8-11-23)27(40)38-15-13-20(14-16-38)24-12-9-22(17-25(24)30(31,32)33)26(39)36-28(34)37-29(41)44-18-19-5-3-2-4-6-19/h2-12,17,20,35H,13-16,18H2,1H3,(H3,34,36,37,39,41).
What are the key properties of benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate?
benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate has a molecular weight of 645.66 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[amino-[[4-[1-[4-(methylsulfamoyl)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzoyl]amino]methylidene]carbamate is sourced from PubChem (CID 67152820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).