(2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide

C29H34FN3O5S3 — CID 69195848

IUPAC(2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
SMILESO=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C29H34FN3O5S3/c30-24-13-14-26-23(21-24)15-17-32(26)18-16-31-29(34)27(20-22-8-3-1-4-9-22)33(41(37,38)28-12-7-19-39-28)40(35,36)25-10-5-2-6-11-25/h2,5-7,10-14,19,21-22,27H,1,3-4,8-9,15-18,20H2,(H,31,34)/t27-/m0/s1
InChIKeyPGKFSRLKEBGQLD-MHZLTWQESA-N
MW619.81 g/mol
LogP4.78
Rot. Bonds11

About (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide

(2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide (PubChem CID 69195848) has the molecular formula C29H34FN3O5S3 and a molecular weight of 619.81 g/mol. Its IUPAC name is (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
PubChem CID69195848
Molecular FormulaC29H34FN3O5S3
Molecular Weight619.81 g/mol
Exact Mass619.16
IUPAC Name(2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide
SMILESO=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C29H34FN3O5S3/c30-24-13-14-26-23(21-24)15-17-32(26)18-16-31-29(34)27(20-22-8-3-1-4-9-22)33(41(37,38)28-12-7-19-39-28)40(35,36)25-10-5-2-6-11-25/h2,5-7,10-14,19,21-22,27H,1,3-4,8-9,15-18,20H2,(H,31,34)/t27-/m0/s1
InChIKeyPGKFSRLKEBGQLD-MHZLTWQESA-N
XLogP4.78
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.81
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
The IUPAC name of (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide (CID 69195848) is (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide is O=C(NCCN1CCc2cc(F)ccc21)[C@H](CC1CCCCC1)N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1cccs1.
What is the InChIKey of (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
The InChIKey is PGKFSRLKEBGQLD-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34FN3O5S3/c30-24-13-14-26-23(21-24)15-17-32(26)18-16-31-29(34)27(20-22-8-3-1-4-9-22)33(41(37,38)28-12-7-19-39-28)40(35,36)25-10-5-2-6-11-25/h2,5-7,10-14,19,21-22,27H,1,3-4,8-9,15-18,20H2,(H,31,34)/t27-/m0/s1.
What are the key properties of (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide?
(2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide has a molecular weight of 619.81 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzenesulfonyl(thiophen-2-ylsulfonyl)amino]-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydroindol-1-yl)ethyl]propanamide is sourced from PubChem (CID 69195848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).