2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate

C25H28F18N4O8S2 — CID 139596299

IUPAC2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCOC(=O)Nc1cc(NC(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H28F18N4O8S2/c1-4-46(56(50,51)24(40,41)20(30,31)18(26,27)22(34,35)36)8-10-54-16(48)44-14-7-6-13(3)15(12-14)45-17(49)55-11-9-47(5-2)57(52,53)25(42,43)21(32,33)19(28,29)23(37,38)39/h6-7,12,16,44,48H,4-5,8-11H2,1-3H3,(H,45,49)
InChIKeyNSMGTPZGZBMGJW-UHFFFAOYSA-N
MW918.62 g/mol
LogP6.40
Rot. Bonds20

About 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate

2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate (PubChem CID 139596299) has the molecular formula C25H28F18N4O8S2 and a molecular weight of 918.62 g/mol. Its IUPAC name is 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate
PubChem CID139596299
Molecular FormulaC25H28F18N4O8S2
Molecular Weight918.62 g/mol
Exact Mass918.11
IUPAC Name2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate
SMILESCCN(CCOC(=O)Nc1cc(NC(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H28F18N4O8S2/c1-4-46(56(50,51)24(40,41)20(30,31)18(26,27)22(34,35)36)8-10-54-16(48)44-14-7-6-13(3)15(12-14)45-17(49)55-11-9-47(5-2)57(52,53)25(42,43)21(32,33)19(28,29)23(37,38)39/h6-7,12,16,44,48H,4-5,8-11H2,1-3H3,(H,45,49)
InChIKeyNSMGTPZGZBMGJW-UHFFFAOYSA-N
XLogP6.40
TPSA154.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.62
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate?
The IUPAC name of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate (CID 139596299) is 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate.
What is the SMILES notation for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate?
The canonical SMILES for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate is CCN(CCOC(=O)Nc1cc(NC(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc1C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate?
The InChIKey is NSMGTPZGZBMGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F18N4O8S2/c1-4-46(56(50,51)24(40,41)20(30,31)18(26,27)22(34,35)36)8-10-54-16(48)44-14-7-6-13(3)15(12-14)45-17(49)55-11-9-47(5-2)57(52,53)25(42,43)21(32,33)19(28,29)23(37,38)39/h6-7,12,16,44,48H,4-5,8-11H2,1-3H3,(H,45,49).
What are the key properties of 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate?
2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate has a molecular weight of 918.62 g/mol, XLogP of 6.40, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[5-[[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxy-hydroxymethyl]amino]-2-methylphenyl]carbamate is sourced from PubChem (CID 139596299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).