carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide

C21H19ClFNO5S2 — CID 67524691

IUPACcarbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C20H17ClFNO2S2.CH2O3/c1-12-19(13-5-3-2-4-6-13)20(12)23-27(24,25)18-10-9-17(26-18)15-8-7-14(21)11-16(15)22;2-1(3)4/h2-12,19-20,23H,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1
InChIKeyHHGUJNCZWMYVNO-LNBTXPEFSA-N
MW483.97 g/mol
LogP5.51
Rot. Bonds5

About carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide

carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67524691) has the molecular formula C21H19ClFNO5S2 and a molecular weight of 483.97 g/mol. Its IUPAC name is carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID67524691
Molecular FormulaC21H19ClFNO5S2
Molecular Weight483.97 g/mol
Exact Mass483.04
IUPAC Namecarbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)s2)[C@H]1c1ccccc1.O=C(O)O
InChIInChI=1S/C20H17ClFNO2S2.CH2O3/c1-12-19(13-5-3-2-4-6-13)20(12)23-27(24,25)18-10-9-17(26-18)15-8-7-14(21)11-16(15)22;2-1(3)4/h2-12,19-20,23H,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1
InChIKeyHHGUJNCZWMYVNO-LNBTXPEFSA-N
XLogP5.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.97
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67524691) is carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is C[C@H]1[C@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3F)s2)[C@H]1c1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is HHGUJNCZWMYVNO-LNBTXPEFSA-N. The full InChI is InChI=1S/C20H17ClFNO2S2.CH2O3/c1-12-19(13-5-3-2-4-6-13)20(12)23-27(24,25)18-10-9-17(26-18)15-8-7-14(21)11-16(15)22;2-1(3)4/h2-12,19-20,23H,1H3;(H2,2,3,4)/t12-,19-,20+;/m1./s1.
What are the key properties of carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 483.97 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67524691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).