4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

C22H21ClF3N3O3S2 — CID 10459705

IUPAC4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4ccc(N)cc4)c(Cl)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H21ClF3N3O3S2/c1-29-9-8-16(12-29)32-19-10-15(6-7-18(19)22(24,25)26)28-34(30,31)20-11-17(21(23)33-20)13-2-4-14(27)5-3-13/h2-7,10-11,16,28H,8-9,12,27H2,1H3/t16-/m1/s1
InChIKeyNWNKFPCOTNVYLR-MRXNPFEDSA-N
MW532.01 g/mol
LogP5.55
Rot. Bonds6

About 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide

4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 10459705) has the molecular formula C22H21ClF3N3O3S2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID10459705
Molecular FormulaC22H21ClF3N3O3S2
Molecular Weight532.01 g/mol
Exact Mass531.07
IUPAC Name4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
SMILESCN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4ccc(N)cc4)c(Cl)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C22H21ClF3N3O3S2/c1-29-9-8-16(12-29)32-19-10-15(6-7-18(19)22(24,25)26)28-34(30,31)20-11-17(21(23)33-20)13-2-4-14(27)5-3-13/h2-7,10-11,16,28H,8-9,12,27H2,1H3/t16-/m1/s1
InChIKeyNWNKFPCOTNVYLR-MRXNPFEDSA-N
XLogP5.55
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 10459705) is 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is CN1CC[C@@H](Oc2cc(NS(=O)(=O)c3cc(-c4ccc(N)cc4)c(Cl)s3)ccc2C(F)(F)F)C1.
What is the InChIKey of 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is NWNKFPCOTNVYLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3S2/c1-29-9-8-16(12-29)32-19-10-15(6-7-18(19)22(24,25)26)28-34(30,31)20-11-17(21(23)33-20)13-2-4-14(27)5-3-13/h2-7,10-11,16,28H,8-9,12,27H2,1H3/t16-/m1/s1.
What are the key properties of 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 532.01 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 10459705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).