5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide

C26H33ClN4O6S2 — CID 72792672

IUPAC5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C26H33ClN4O6S2/c1-3-18-20(31-13-14-37-16-24(31)32)5-4-6-22(18)39(35,36)29-19(26(34)30-11-9-17(2)10-12-30)15-28-25(33)21-7-8-23(27)38-21/h4-8,17,19,29H,3,9-16H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyIFEIYEIENSCXHQ-IBGZPJMESA-N
MW597.16 g/mol
LogP2.66
Rot. Bonds9

About 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 72792672) has the molecular formula C26H33ClN4O6S2 and a molecular weight of 597.16 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
PubChem CID72792672
Molecular FormulaC26H33ClN4O6S2
Molecular Weight597.16 g/mol
Exact Mass596.15
IUPAC Name5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(C)CC1
InChIInChI=1S/C26H33ClN4O6S2/c1-3-18-20(31-13-14-37-16-24(31)32)5-4-6-22(18)39(35,36)29-19(26(34)30-11-9-17(2)10-12-30)15-28-25(33)21-7-8-23(27)38-21/h4-8,17,19,29H,3,9-16H2,1-2H3,(H,28,33)/t19-/m0/s1
InChIKeyIFEIYEIENSCXHQ-IBGZPJMESA-N
XLogP2.66
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.16
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Segatroxaban
CID 67155200
5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-methyl-3-(2-oxo-pyrrolidin-1-yl)-benzenesulfonylamino]-3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-amide hydro chloride
CID 67155199
(S)-3-[(5-Chloro-thiophene-2-carbonyl)-amino]-2-[2-methyl-3-(2-oxo-pyrrolidin-1-yl)-benzenesulfonylamino]-propionic acid methyl ester
CID 67155499
5-chloro-N-[(2S)-2-[[2-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]sulfonylamino]-3-[(3S)-3-methylmorpholin-4-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 72792609
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-morpholin-4-yl-3-oxopropyl]thiophene-2-carboxamide
CID 72792610
5-chloro-N-[(2S)-2-[[2-ethyl-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]-3-[(3S)-3-methylmorpholin-4-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 72792608
5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-ethyl-3-(3-oxo-morpholin-4-yl)-benzenesulfonylamino]-3-((S)-3-methyl-morpholin-4-yl)-3-oxo-propyl]-amide
CID 44200855
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-oxo-3-piperidin-1-ylpropyl]thiophene-2-carboxamide
CID 44201094
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792673
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methoxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792674
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792675
5-chloro-N-[(2S)-2-[[2-chloro-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 72792745

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide (CID 72792672) is 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)N1CCC(C)CC1.
What is the InChIKey of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is IFEIYEIENSCXHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33ClN4O6S2/c1-3-18-20(31-13-14-37-16-24(31)32)5-4-6-22(18)39(35,36)29-19(26(34)30-11-9-17(2)10-12-30)15-28-25(33)21-7-8-23(27)38-21/h4-8,17,19,29H,3,9-16H2,1-2H3,(H,28,33)/t19-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide?
5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 597.16 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-(4-methylpiperidin-1-yl)-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 72792672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).