5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide

C32H45ClN4O4S3 — CID 59056421

About 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide

5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide (PubChem CID 59056421) has the molecular formula C32H45ClN4O4S3 and a molecular weight of 681.39 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide
• PubChem CID: 59056421
• Molecular Formula: C32H45ClN4O4S3
• Molecular Weight: 681.39 g/mol
• Exact Mass: 680.23
• IUPAC Name: 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide
• SMILES: O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCCN1CC(=O)N1CCC[C@H]1CN(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C32H45ClN4O4S3/c33-29-17-15-27(42-29)28-16-18-31(43-28)44(40,41)34-26-14-8-19-35(32(26)39)22-30(38)36-20-7-13-25(36)21-37(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h15-18,23-26,34H,1-14,19-22H2/t25-,26-/m0/s1
• InChIKey: CGPKFHJCFAIYRE-UIOOFZCWSA-N
• XLogP: 6.36
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.39
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide?

The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide (CID 59056421) is 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide is O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCCN1CC(=O)N1CCC[C@H]1CN(C1CCCCC1)C1CCCCC1.

What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide?

The InChIKey is CGPKFHJCFAIYRE-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H45ClN4O4S3/c33-29-17-15-27(42-29)28-16-18-31(43-28)44(40,41)34-26-14-8-19-35(32(26)39)22-30(38)36-20-7-13-25(36)21-37(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h15-18,23-26,34H,1-14,19-22H2/t25-,26-/m0/s1.

What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide?

5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 681.39 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[2-[(2S)-2-[(dicyclohexylamino)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 59056421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).