N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide

C22H37N3O6S — CID 10140155

IUPACN-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(C)(C)C(O)C2NCCCCC
InChIInChI=1S/C22H37N3O6S/c1-5-7-9-11-13-32(29,30)24-17-14-16-19(15-18(17)25(27)28)31-22(3,4)21(26)20(16)23-12-10-8-6-2/h14-15,20-21,23-24,26H,5-13H2,1-4H3
InChIKeyNRAFNKPWGVCQIE-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.27
Rot. Bonds13

About N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide

N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide (PubChem CID 10140155) has the molecular formula C22H37N3O6S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide
PubChem CID10140155
Molecular FormulaC22H37N3O6S
Molecular Weight471.62 g/mol
Exact Mass471.24
IUPAC NameN-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide
SMILESCCCCCCS(=O)(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(C)(C)C(O)C2NCCCCC
InChIInChI=1S/C22H37N3O6S/c1-5-7-9-11-13-32(29,30)24-17-14-16-19(15-18(17)25(27)28)31-22(3,4)21(26)20(16)23-12-10-8-6-2/h14-15,20-21,23-24,26H,5-13H2,1-4H3
InChIKeyNRAFNKPWGVCQIE-UHFFFAOYSA-N
XLogP4.27
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide?
The IUPAC name of N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide (CID 10140155) is N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide.
What is the SMILES notation for N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide?
The canonical SMILES for N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide is CCCCCCS(=O)(=O)Nc1cc2c(cc1[N+](=O)[O-])OC(C)(C)C(O)C2NCCCCC.
What is the InChIKey of N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide?
The InChIKey is NRAFNKPWGVCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O6S/c1-5-7-9-11-13-32(29,30)24-17-14-16-19(15-18(17)25(27)28)31-22(3,4)21(26)20(16)23-12-10-8-6-2/h14-15,20-21,23-24,26H,5-13H2,1-4H3.
What are the key properties of N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide?
N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide has a molecular weight of 471.62 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2,2-dimethyl-7-nitro-4-(pentylamino)-3,4-dihydrochromen-6-yl]hexane-1-sulfonamide is sourced from PubChem (CID 10140155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).