1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane

C38H51Cl2F6N11O8S2 — CID 159644242

IUPAC1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane
SMILESC1CCOC1.CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CC(F)(F)CN=[N+]=[N-].CN[C@H](CO)CC(F)(F)CN=[N+]=[N-].O=C(NCc1cccc(F)c1Cl)Oc1ccc([N+](=O)[O-])cc1.S.S
InChIInChI=1S/C14H17ClF3N5O2.C14H10ClFN2O4.C6H12F2N4O.C4H8O.2H2S/c1-23(10(7-24)5-14(17,18)8-21-22-19)13(25)20-6-9-3-2-4-11(16)12(9)15;15-13-9(2-1-3-12(13)16)8-17-14(19)22-11-6-4-10(5-7-11)18(20)21;1-10-5(3-13)2-6(7,8)4-11-12-9;1-2-4-5-3-1;;/h2-4,10,24H,5-8H2,1H3,(H,20,25);1-7H,8H2,(H,17,19);5,10,13H,2-4H2,1H3;1-4H2;2*1H2/t10-;;5-;;;/m0.0.../s1
InChIKeyMQTDNXARNBJCTJ-FAQFIBMOSA-N
MW1038.92 g/mol
LogP8.92
Rot. Bonds18

About 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane

1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane (PubChem CID 159644242) has the molecular formula C38H51Cl2F6N11O8S2 and a molecular weight of 1038.92 g/mol. Its IUPAC name is 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane.

Molecular Properties

Compound Name1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane
PubChem CID159644242
Molecular FormulaC38H51Cl2F6N11O8S2
Molecular Weight1038.92 g/mol
Exact Mass1037.26
IUPAC Name1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane
SMILESC1CCOC1.CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CC(F)(F)CN=[N+]=[N-].CN[C@H](CO)CC(F)(F)CN=[N+]=[N-].O=C(NCc1cccc(F)c1Cl)Oc1ccc([N+](=O)[O-])cc1.S.S
InChIInChI=1S/C14H17ClF3N5O2.C14H10ClFN2O4.C6H12F2N4O.C4H8O.2H2S/c1-23(10(7-24)5-14(17,18)8-21-22-19)13(25)20-6-9-3-2-4-11(16)12(9)15;15-13-9(2-1-3-12(13)16)8-17-14(19)22-11-6-4-10(5-7-11)18(20)21;1-10-5(3-13)2-6(7,8)4-11-12-9;1-2-4-5-3-1;;/h2-4,10,24H,5-8H2,1H3,(H,20,25);1-7H,8H2,(H,17,19);5,10,13H,2-4H2,1H3;1-4H2;2*1H2/t10-;;5-;;;/m0.0.../s1
InChIKeyMQTDNXARNBJCTJ-FAQFIBMOSA-N
XLogP8.92
TPSA273.05 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.92
LogP ≤ 58.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane?
The IUPAC name of 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane (CID 159644242) is 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane.
What is the SMILES notation for 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane?
The canonical SMILES for 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane is C1CCOC1.CN(C(=O)NCc1cccc(F)c1Cl)[C@H](CO)CC(F)(F)CN=[N+]=[N-].CN[C@H](CO)CC(F)(F)CN=[N+]=[N-].O=C(NCc1cccc(F)c1Cl)Oc1ccc([N+](=O)[O-])cc1.S.S.
What is the InChIKey of 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane?
The InChIKey is MQTDNXARNBJCTJ-FAQFIBMOSA-N. The full InChI is InChI=1S/C14H17ClF3N5O2.C14H10ClFN2O4.C6H12F2N4O.C4H8O.2H2S/c1-23(10(7-24)5-14(17,18)8-21-22-19)13(25)20-6-9-3-2-4-11(16)12(9)15;15-13-9(2-1-3-12(13)16)8-17-14(19)22-11-6-4-10(5-7-11)18(20)21;1-10-5(3-13)2-6(7,8)4-11-12-9;1-2-4-5-3-1;;/h2-4,10,24H,5-8H2,1H3,(H,20,25);1-7H,8H2,(H,17,19);5,10,13H,2-4H2,1H3;1-4H2;2*1H2/t10-;;5-;;;/m0.0.../s1.
What are the key properties of 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane?
1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane has a molecular weight of 1038.92 g/mol, XLogP of 8.92, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-azido-4,4-difluoro-1-hydroxypentan-2-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea;(2S)-5-azido-4,4-difluoro-2-(methylamino)pentan-1-ol;(4-nitrophenyl) N-[(2-chloro-3-fluorophenyl)methyl]carbamate;oxolane;sulfane is sourced from PubChem (CID 159644242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).