N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide

C21H24F3N3O3S — CID 24947613

IUPACN-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(Nc2ccc(N3CCOCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O3S/c22-21(23,24)19-13-17(5-8-20(19)31(28,29)25-14-15-1-2-15)26-16-3-6-18(7-4-16)27-9-11-30-12-10-27/h3-8,13,15,25-26H,1-2,9-12,14H2
InChIKeyMDDNZOKBKQOTRW-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.97
Rot. Bonds7

About N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide

N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 24947613) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID24947613
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC NameN-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CC1)c1ccc(Nc2ccc(N3CCOCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H24F3N3O3S/c22-21(23,24)19-13-17(5-8-20(19)31(28,29)25-14-15-1-2-15)26-16-3-6-18(7-4-16)27-9-11-30-12-10-27/h3-8,13,15,25-26H,1-2,9-12,14H2
InChIKeyMDDNZOKBKQOTRW-UHFFFAOYSA-N
XLogP3.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide (CID 24947613) is N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCC1CC1)c1ccc(Nc2ccc(N3CCOCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MDDNZOKBKQOTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c22-21(23,24)19-13-17(5-8-20(19)31(28,29)25-14-15-1-2-15)26-16-3-6-18(7-4-16)27-9-11-30-12-10-27/h3-8,13,15,25-26H,1-2,9-12,14H2.
What are the key properties of N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide?
N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 455.50 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-(4-morpholin-4-ylanilino)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 24947613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).