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

C26H28ClF3N2O3S2 — CID 10438039

IUPAC4-(4-tert-butylphenyl)-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(C(C)(C)C)cc4)c(Cl)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C26H28ClF3N2O3S2/c1-25(2,3)17-7-5-16(6-8-17)20-14-23(36-24(20)27)37(33,34)31-18-9-10-21(26(28,29)30)22(13-18)35-19-11-12-32(4)15-19/h5-10,13-14,19,31H,11-12,15H2,1-4H3/t19-/m1/s1
InChIKeySYFMGZRHURPZMO-LJQANCHMSA-N
MW573.10 g/mol
LogP7.27
Rot. Bonds6

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

4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (PubChem CID 10438039) has the molecular formula C26H28ClF3N2O3S2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide
PubChem CID10438039
Molecular FormulaC26H28ClF3N2O3S2
Molecular Weight573.10 g/mol
Exact Mass572.12
IUPAC Name4-(4-tert-butylphenyl)-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(C(C)(C)C)cc4)c(Cl)s3)ccc2C(F)(F)F)C1
InChIInChI=1S/C26H28ClF3N2O3S2/c1-25(2,3)17-7-5-16(6-8-17)20-14-23(36-24(20)27)37(33,34)31-18-9-10-21(26(28,29)30)22(13-18)35-19-11-12-32(4)15-19/h5-10,13-14,19,31H,11-12,15H2,1-4H3/t19-/m1/s1
InChIKeySYFMGZRHURPZMO-LJQANCHMSA-N
XLogP7.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.10
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The IUPAC name of 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide (CID 10438039) is 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-(4-tert-butylphenyl)-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(C(C)(C)C)cc4)c(Cl)s3)ccc2C(F)(F)F)C1.
What is the InChIKey of 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
The InChIKey is SYFMGZRHURPZMO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H28ClF3N2O3S2/c1-25(2,3)17-7-5-16(6-8-17)20-14-23(36-24(20)27)37(33,34)31-18-9-10-21(26(28,29)30)22(13-18)35-19-11-12-32(4)15-19/h5-10,13-14,19,31H,11-12,15H2,1-4H3/t19-/m1/s1.
What are the key properties of 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide?
4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide has a molecular weight of 573.10 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-5-chloro-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 10438039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).