N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide

C39H48ClIN5O6PS — CID 170034351

About N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide

N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 170034351) has the molecular formula C39H48ClIN5O6PS and a molecular weight of 908.24 g/mol. Its IUPAC name is N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide
• PubChem CID: 170034351
• Molecular Formula: C39H48ClIN5O6PS
• Molecular Weight: 908.24 g/mol
• Exact Mass: 907.18
• IUPAC Name: N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide
• SMILES: C=CCOC(C)(C)C(=O)N=S(=O)(NC(=O)c1cn(C)nc1C)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OPI)C[C@@]1(CCCc3cc(Cl)ccc31)CO2
• InChI: InChI=1S/C39H48ClIN5O6PS/c1-7-18-51-38(4,5)37(48)44-54(49,43-36(47)31-22-45(6)42-25(31)3)29-13-16-35-33(20-29)46(21-27-11-14-30(27)34(8-2)52-53-41)23-39(24-50-35)17-9-10-26-19-28(40)12-15-32(26)39/h7-8,12-13,15-16,19-20,22,27,30,34,53H,1-2,9-11,14,17-18,21,23-24H2,3-6H3,(H,43,44,47,48,49)/t27-,30+,34-,39-,54?/m0/s1
• InChIKey: SUARCVQUZKBUFB-SXRGPCCZSA-N
• XLogP: 8.08
• TPSA: 124.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.24
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

The IUPAC name of N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide (CID 170034351) is N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide.

What is the SMILES notation for N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

The canonical SMILES for N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide is C=CCOC(C)(C)C(=O)N=S(=O)(NC(=O)c1cn(C)nc1C)c1ccc2c(c1)N(C[C@@H]1CC[C@H]1[C@H](C=C)OPI)C[C@@]1(CCCc3cc(Cl)ccc31)CO2.

What is the InChIKey of N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

The InChIKey is SUARCVQUZKBUFB-SXRGPCCZSA-N. The full InChI is InChI=1S/C39H48ClIN5O6PS/c1-7-18-51-38(4,5)37(48)44-54(49,43-36(47)31-22-45(6)42-25(31)3)29-13-16-35-33(20-29)46(21-27-11-14-30(27)34(8-2)52-53-41)23-39(24-50-35)17-9-10-26-19-28(40)12-15-32(26)39/h7-8,12-13,15-16,19-20,22,27,30,34,53H,1-2,9-11,14,17-18,21,23-24H2,3-6H3,(H,43,44,47,48,49)/t27-,30+,34-,39-,54?/m0/s1.

What are the key properties of N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide?

N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 908.24 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[S-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-iodophosphanyloxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]-N-(2-methyl-2-prop-2-enoxypropanoyl)sulfonimidoyl]-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 170034351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).