4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

C19H23ClN2O3S — CID 129203726

IUPAC4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1NC[C@H]1C(c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18?/m0/s1
InChIKeyLWWDCTBUJUEFDE-BUSXIPJBSA-N
MW394.92 g/mol
LogP3.85
Rot. Bonds6

About 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide

4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (PubChem CID 129203726) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
PubChem CID129203726
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1NC[C@H]1C(c2ccc(S(N)(=O)=O)cc2)C1(C)C
InChIInChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18?/m0/s1
InChIKeyLWWDCTBUJUEFDE-BUSXIPJBSA-N
XLogP3.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The IUPAC name of 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide (CID 129203726) is 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The canonical SMILES for 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is COc1ccc(Cl)cc1NC[C@H]1C(c2ccc(S(N)(=O)=O)cc2)C1(C)C.
What is the InChIKey of 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
The InChIKey is LWWDCTBUJUEFDE-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-19(2)15(11-22-16-10-13(20)6-9-17(16)25-3)18(19)12-4-7-14(8-5-12)26(21,23)24/h4-10,15,18,22H,11H2,1-3H3,(H2,21,23,24)/t15-,18?/m0/s1.
What are the key properties of 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide?
4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide has a molecular weight of 394.92 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(5-chloro-2-methoxyanilino)methyl]-2,2-dimethylcyclopropyl]benzenesulfonamide is sourced from PubChem (CID 129203726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).