N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide

C25H30N2O3S — CID 20629356

IUPACN-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2cccc3cc4ccccc4cc23)CC1
InChIInChI=1S/C25H30N2O3S/c1-25(2,3)31(29,30)27-21-13-11-17(12-14-21)24(28)26-23-10-6-9-20-15-18-7-4-5-8-19(18)16-22(20)23/h4-10,15-17,21,27H,11-14H2,1-3H3,(H,26,28)
InChIKeyJWMSEWWQPRDIRI-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.21
Rot. Bonds4

About N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide

N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (PubChem CID 20629356) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
PubChem CID20629356
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC NameN-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2cccc3cc4ccccc4cc23)CC1
InChIInChI=1S/C25H30N2O3S/c1-25(2,3)31(29,30)27-21-13-11-17(12-14-21)24(28)26-23-10-6-9-20-15-18-7-4-5-8-19(18)16-22(20)23/h4-10,15-17,21,27H,11-14H2,1-3H3,(H,26,28)
InChIKeyJWMSEWWQPRDIRI-UHFFFAOYSA-N
XLogP5.21
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide 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

4-(tert-butylsulfonylamino)-N-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 20630688
4-(tert-butylsulfonylamino)-N-(2,3,4-trifluorophenyl)cyclohexane-1-carboxamide
CID 20629063
N-anthracen-1-yl-2,2-dimethylpropanamide
CID 54051117
N-(4-butoxy-2-hydroxyphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630419
4-(tert-butylsulfonylamino)-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexane-1-carboxamide
CID 20630750
4-(tert-butylsulfonylamino)-N-(3,4-difluorophenyl)cyclohexane-1-carboxamide
CID 20629671
N-(4-acetylphenyl)-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide
CID 20630370
4-(tert-butylsulfonylamino)-N-(6-methoxy-2-phenylsulfanyl-3-pyridinyl)cyclohexane-1-carboxamide
CID 20630809
4-(tert-butylsulfonylamino)-N-[2-(2,4-difluorophenoxy)-3-pyridinyl]cyclohexane-1-carboxamide
CID 20629387
4-(tert-butylsulfonylamino)-N-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide
CID 20630708
4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholine-4-carbonyl)phenyl]cyclohexane-1-carboxamide
CID 20629626
4-(tert-butylsulfonylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
CID 20630310

Frequently Asked Questions

What is the IUPAC name of N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide (CID 20629356) is N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2cccc3cc4ccccc4cc23)CC1.
What is the InChIKey of N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
The InChIKey is JWMSEWWQPRDIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-25(2,3)31(29,30)27-21-13-11-17(12-14-21)24(28)26-23-10-6-9-20-15-18-7-4-5-8-19(18)16-22(20)23/h4-10,15-17,21,27H,11-14H2,1-3H3,(H,26,28).
What are the key properties of N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide?
N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-1-yl-4-(tert-butylsulfonylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 20629356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).