4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

C27H29ClN2O4S2 — CID 98421988

About 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide

4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 98421988) has the molecular formula C27H29ClN2O4S2 and a molecular weight of 545.13 g/mol. Its IUPAC name is 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 98421988
• Molecular Formula: C27H29ClN2O4S2
• Molecular Weight: 545.13 g/mol
• Exact Mass: 544.13
• IUPAC Name: 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C27H29ClN2O4S2/c1-19-2-8-22(9-3-19)34-18-25-24-13-15-35-26(24)12-14-30(25)27(31)17-29(16-20-4-5-20)36(32,33)23-10-6-21(28)7-11-23/h2-3,6-11,13,15,20,25H,4-5,12,14,16-18H2,1H3/t25-/m0/s1
• InChIKey: CTLVQVLBOMIDDM-VWLOTQADSA-N
• XLogP: 5.32
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.13
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 98421988) is 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(CC2CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

The InChIKey is CTLVQVLBOMIDDM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29ClN2O4S2/c1-19-2-8-22(9-3-19)34-18-25-24-13-15-35-26(24)12-14-30(25)27(31)17-29(16-20-4-5-20)36(32,33)23-10-6-21(28)7-11-23/h2-3,6-11,13,15,20,25H,4-5,12,14,16-18H2,1H3/t25-/m0/s1.

What are the key properties of 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide?

4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 545.13 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(cyclopropylmethyl)-N-[2-[(4R)-4-[(4-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 98421988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).