N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide

C25H39N3O5SSi — CID 11027739

IUPACN-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN[C@@H]1C=C[C@@H](N(CC=C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H39N3O5SSi/c1-8-16-26-20-10-11-22(19-23(18-20)33-35(6,7)25(3,4)5)27(17-9-2)34(31,32)24-14-12-21(13-15-24)28(29)30/h8-15,20,22-23,26H,1-2,16-19H2,3-7H3/t20-,22-,23-/m1/s1
InChIKeyXGDYCTYBCQORDM-YMPZKCBVSA-N
MW521.76 g/mol
LogP5.02
Rot. Bonds11

About N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide

N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide (PubChem CID 11027739) has the molecular formula C25H39N3O5SSi and a molecular weight of 521.76 g/mol. Its IUPAC name is N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide
PubChem CID11027739
Molecular FormulaC25H39N3O5SSi
Molecular Weight521.76 g/mol
Exact Mass521.24
IUPAC NameN-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN[C@@H]1C=C[C@@H](N(CC=C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H39N3O5SSi/c1-8-16-26-20-10-11-22(19-23(18-20)33-35(6,7)25(3,4)5)27(17-9-2)34(31,32)24-14-12-21(13-15-24)28(29)30/h8-15,20,22-23,26H,1-2,16-19H2,3-7H3/t20-,22-,23-/m1/s1
InChIKeyXGDYCTYBCQORDM-YMPZKCBVSA-N
XLogP5.02
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.76
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl [(1R,4S)-4-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl] carbonate
CID 101084405
N-[(1R,4S)-4-[but-3-enyl-(4-nitrophenyl)sulfonylamino]cyclopent-2-en-1-yl]-N-(4,4-diethoxybutyl)-4-nitrobenzenesulfonamide
CID 101084408
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]benzenesulfonamide
CID 10604586
4-methyl-N-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-prop-2-enylamino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]amino]cyclopent-2-en-1-yl]-N-prop-2-enylbenzenesulfonamide
CID 11803989
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 166438438
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylpent-4-en-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 102397506
N-cyclohex-2-en-1-yl-2,4-dinitro-N-prop-2-enylbenzenesulfonamide
CID 10861503
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
N-cyclohex-2-en-1-yl-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 15529725

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide (CID 11027739) is N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide is C=CCN[C@@H]1C=C[C@@H](N(CC=C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is XGDYCTYBCQORDM-YMPZKCBVSA-N. The full InChI is InChI=1S/C25H39N3O5SSi/c1-8-16-26-20-10-11-22(19-23(18-20)33-35(6,7)25(3,4)5)27(17-9-2)34(31,32)24-14-12-21(13-15-24)28(29)30/h8-15,20,22-23,26H,1-2,16-19H2,3-7H3/t20-,22-,23-/m1/s1.
What are the key properties of N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide?
N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 521.76 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-(prop-2-enylamino)cyclohept-2-en-1-yl]-4-nitro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 11027739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).