2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate

C31H29F17N4O6S — CID 139597092

IUPAC2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCC(C)=NOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H29F17N4O6S/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54)
InChIKeySJENKDGKIYUBGZ-UHFFFAOYSA-N
MW908.63 g/mol
LogP9.78
Rot. Bonds18

About 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 139597092) has the molecular formula C31H29F17N4O6S and a molecular weight of 908.63 g/mol. Its IUPAC name is 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID139597092
Molecular FormulaC31H29F17N4O6S
Molecular Weight908.63 g/mol
Exact Mass908.15
IUPAC Name2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCCC(C)=NOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H29F17N4O6S/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54)
InChIKeySJENKDGKIYUBGZ-UHFFFAOYSA-N
XLogP9.78
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500908.63
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 139597092) is 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate is CCC(C)=NOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is SJENKDGKIYUBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F17N4O6S/c1-4-17(3)51-58-23(54)50-21-12-8-19(9-13-21)16-18-6-10-20(11-7-18)49-22(53)57-15-14-52(5-2)59(55,56)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46/h6-13H,4-5,14-16H2,1-3H3,(H,49,53)(H,50,54).
What are the key properties of 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate?
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 908.63 g/mol, XLogP of 9.78, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[4-[[4-[(butan-2-ylideneamino)oxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 139597092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).