5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

C25H26ClN5O5S2 — CID 142159105

IUPAC5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)C1=O)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C25H26ClN5O5S2/c26-21-7-6-20-18(27-21)10-24(37-20)38(35,36)28-17-3-2-8-29(25(17)34)14-23(33)30-11-15-9-16(13-30)19-4-1-5-22(32)31(19)12-15/h1,4-7,10,15-17,28H,2-3,8-9,11-14H2/t15?,16?,17-/m0/s1
InChIKeyAKUHBNOVFVHENZ-JCYILVPMSA-N
MW576.10 g/mol
LogP2.03
Rot. Bonds5

About 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide (PubChem CID 142159105) has the molecular formula C25H26ClN5O5S2 and a molecular weight of 576.10 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
PubChem CID142159105
Molecular FormulaC25H26ClN5O5S2
Molecular Weight576.10 g/mol
Exact Mass575.11
IUPAC Name5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)C1=O)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C25H26ClN5O5S2/c26-21-7-6-20-18(27-21)10-24(37-20)38(35,36)28-17-3-2-8-29(25(17)34)14-23(33)30-11-15-9-16(13-30)19-4-1-5-22(32)31(19)12-15/h1,4-7,10,15-17,28H,2-3,8-9,11-14H2/t15?,16?,17-/m0/s1
InChIKeyAKUHBNOVFVHENZ-JCYILVPMSA-N
XLogP2.03
TPSA121.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.10
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

1-amino-3-methyl-N-[(3S)-2-oxo-1-[2-oxo-2-[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]isoquinoline-7-sulfonamide
CID 91020200
6-chloro-N-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)piperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 20581433
6-chloro-N-[(3S)-1-[2-[7-[2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]-3,7-diazabicyclo[3.3.1]nonan-3-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 59056587
6-chloro-N-[(3S)-1-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056311
N-[[(2S)-1-[2-[3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]propanamide
CID 58783209
methyl 2-[(6-bromonaphthalen-2-yl)sulfonyl-[(3S)-2-oxo-1-[2-oxo-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]piperidin-3-yl]amino]acetate
CID 59056388
N-[(3S)-1-[(2-amino-5-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-5-chlorothieno[3,2-b]pyridine-2-sulfonamide
CID 54056382
11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 142158985
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
5-chloro-N-[(3S)-1-[2-[(2S)-2-[[3-(methylamino)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]-1-benzothiophene-2-sulfonamide
CID 59056908
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
The IUPAC name of 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide (CID 142159105) is 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2cc3nc(Cl)ccc3s2)C1=O)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
The InChIKey is AKUHBNOVFVHENZ-JCYILVPMSA-N. The full InChI is InChI=1S/C25H26ClN5O5S2/c26-21-7-6-20-18(27-21)10-24(37-20)38(35,36)28-17-3-2-8-29(25(17)34)14-23(33)30-11-15-9-16(13-30)19-4-1-5-22(32)31(19)12-15/h1,4-7,10,15-17,28H,2-3,8-9,11-14H2/t15?,16?,17-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide?
5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide has a molecular weight of 576.10 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-2-oxo-1-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]piperidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide is sourced from PubChem (CID 142159105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).