5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide

C29H28ClN3O3S2 — CID 10303306

IUPAC5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C29H28ClN3O3S2/c1-20-27-17-24(30)9-12-28(27)37-29(20)38(34,35)32-25-13-15-33(19-25)14-2-16-36-26-10-7-23(8-11-26)22-5-3-21(18-31)4-6-22/h3-12,17,25,32H,2,13-16,19H2,1H3/t25-/m1/s1
InChIKeyKEKIHJDQIBJEID-RUZDIDTESA-N
MW566.15 g/mol
LogP6.22
Rot. Bonds9

About 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 10303306) has the molecular formula C29H28ClN3O3S2 and a molecular weight of 566.15 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID10303306
Molecular FormulaC29H28ClN3O3S2
Molecular Weight566.15 g/mol
Exact Mass565.13
IUPAC Name5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)sc2ccc(Cl)cc12
InChIInChI=1S/C29H28ClN3O3S2/c1-20-27-17-24(30)9-12-28(27)37-29(20)38(34,35)32-25-13-15-33(19-25)14-2-16-36-26-10-7-23(8-11-26)22-5-3-21(18-31)4-6-22/h3-12,17,25,32H,2,13-16,19H2,1H3/t25-/m1/s1
InChIKeyKEKIHJDQIBJEID-RUZDIDTESA-N
XLogP6.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.15
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 10303306) is 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccc(-c4ccc(C#N)cc4)cc3)C2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is KEKIHJDQIBJEID-RUZDIDTESA-N. The full InChI is InChI=1S/C29H28ClN3O3S2/c1-20-27-17-24(30)9-12-28(27)37-29(20)38(34,35)32-25-13-15-33(19-25)14-2-16-36-26-10-7-23(8-11-26)22-5-3-21(18-31)4-6-22/h3-12,17,25,32H,2,13-16,19H2,1H3/t25-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 566.15 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 10303306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).