6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide

C32H33Cl2FN2O4S — CID 163362626

IUPAC6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
SMILESCS(=O)(=O)c1cc(C(N)=O)cc2c1C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C32H33Cl2FN2O4S/c1-42(39,40)29-17-22(32(36)38)16-21-4-2-5-27(26-11-8-23(33)18-28(26)34)30(31(21)29)20-6-9-24(10-7-20)41-25-12-15-37(19-25)14-3-13-35/h6-11,16-18,25H,2-5,12-15,19H2,1H3,(H2,36,38)/t25-/m0/s1
InChIKeyXCQSUWQIWAWYDP-VWLOTQADSA-N
MW631.60 g/mol
LogP6.60
Rot. Bonds9

About 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide

6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide (PubChem CID 163362626) has the molecular formula C32H33Cl2FN2O4S and a molecular weight of 631.60 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
PubChem CID163362626
Molecular FormulaC32H33Cl2FN2O4S
Molecular Weight631.60 g/mol
Exact Mass630.15
IUPAC Name6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide
SMILESCS(=O)(=O)c1cc(C(N)=O)cc2c1C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc(Cl)cc1Cl)CCC2
InChIInChI=1S/C32H33Cl2FN2O4S/c1-42(39,40)29-17-22(32(36)38)16-21-4-2-5-27(26-11-8-23(33)18-28(26)34)30(31(21)29)20-6-9-24(10-7-20)41-25-12-15-37(19-25)14-3-13-35/h6-11,16-18,25H,2-5,12-15,19H2,1H3,(H2,36,38)/t25-/m0/s1
InChIKeyXCQSUWQIWAWYDP-VWLOTQADSA-N
XLogP6.60
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?
The IUPAC name of 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide (CID 163362626) is 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?
The canonical SMILES for 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide is CS(=O)(=O)c1cc(C(N)=O)cc2c1C(c1ccc(O[C@H]3CCN(CCCF)C3)cc1)=C(c1ccc(Cl)cc1Cl)CCC2.
What is the InChIKey of 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?
The InChIKey is XCQSUWQIWAWYDP-VWLOTQADSA-N. The full InChI is InChI=1S/C32H33Cl2FN2O4S/c1-42(39,40)29-17-22(32(36)38)16-21-4-2-5-27(26-11-8-23(33)18-28(26)34)30(31(21)29)20-6-9-24(10-7-20)41-25-12-15-37(19-25)14-3-13-35/h6-11,16-18,25H,2-5,12-15,19H2,1H3,(H2,36,38)/t25-/m0/s1.
What are the key properties of 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide?
6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide has a molecular weight of 631.60 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-4-methylsulfonyl-8,9-dihydro-7H-benzo[7]annulene-2-carboxamide is sourced from PubChem (CID 163362626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).