5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

C29H33ClN4O4S2 — CID 59056623

IUPAC5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CCCN1CC(=O)N1CCC[C@H]1CN1CCCc2ccccc21
InChIInChI=1S/C29H33ClN4O4S2/c30-22-11-12-26-21(16-22)17-28(39-26)40(37,38)31-24-9-5-14-33(29(24)36)19-27(35)34-15-4-8-23(34)18-32-13-3-7-20-6-1-2-10-25(20)32/h1-2,6,10-12,16-17,23-24,31H,3-5,7-9,13-15,18-19H2/t23-,24-/m0/s1
InChIKeyLWFNXURUFSAHMN-ZEQRLZLVSA-N
MW601.19 g/mol
LogP4.27
Rot. Bonds7

About 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide

5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (PubChem CID 59056623) has the molecular formula C29H33ClN4O4S2 and a molecular weight of 601.19 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
PubChem CID59056623
Molecular FormulaC29H33ClN4O4S2
Molecular Weight601.19 g/mol
Exact Mass600.16
IUPAC Name5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
SMILESO=C1[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CCCN1CC(=O)N1CCC[C@H]1CN1CCCc2ccccc21
InChIInChI=1S/C29H33ClN4O4S2/c30-22-11-12-26-21(16-22)17-28(39-26)40(37,38)31-24-9-5-14-33(29(24)36)19-27(35)34-15-4-8-23(34)18-32-13-3-7-20-6-1-2-10-25(20)32/h1-2,6,10-12,16-17,23-24,31H,3-5,7-9,13-15,18-19H2/t23-,24-/m0/s1
InChIKeyLWFNXURUFSAHMN-ZEQRLZLVSA-N
XLogP4.27
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.19
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide (CID 59056623) is 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CCCN1CC(=O)N1CCC[C@H]1CN1CCCc2ccccc21.
What is the InChIKey of 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
The InChIKey is LWFNXURUFSAHMN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H33ClN4O4S2/c30-22-11-12-26-21(16-22)17-28(39-26)40(37,38)31-24-9-5-14-33(29(24)36)19-27(35)34-15-4-8-23(34)18-32-13-3-7-20-6-1-2-10-25(20)32/h1-2,6,10-12,16-17,23-24,31H,3-5,7-9,13-15,18-19H2/t23-,24-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide?
5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide has a molecular weight of 601.19 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1-[2-[(2S)-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 59056623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).