N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

C29H35N3O5S2 — CID 11950863

About N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 11950863) has the molecular formula C29H35N3O5S2 and a molecular weight of 569.75 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 11950863
• Molecular Formula: C29H35N3O5S2
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.20
• IUPAC Name: N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(N[C@@H](CC1CCCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2)CCO1)c1cc2ccccc2s1
• InChI: InChI=1S/C29H35N3O5S2/c33-28(30-19-23-20-32(15-16-37-23)39(35,36)24-12-5-2-6-13-24)25(17-21-9-3-1-4-10-21)31-29(34)27-18-22-11-7-8-14-26(22)38-27/h2,5-8,11-14,18,21,23,25H,1,3-4,9-10,15-17,19-20H2,(H,30,33)(H,31,34)/t23?,25-/m0/s1
• InChIKey: UAAITLGZCAHNEU-YNMFNDETSA-N
• XLogP: 4.18
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide (CID 11950863) is N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is O=C(N[C@@H](CC1CCCCC1)C(=O)NCC1CN(S(=O)(=O)c2ccccc2)CCO1)c1cc2ccccc2s1.

What is the InChIKey of N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is UAAITLGZCAHNEU-YNMFNDETSA-N. The full InChI is InChI=1S/C29H35N3O5S2/c33-28(30-19-23-20-32(15-16-37-23)39(35,36)24-12-5-2-6-13-24)25(17-21-9-3-1-4-10-21)31-29(34)27-18-22-11-7-8-14-26(22)38-27/h2,5-8,11-14,18,21,23,25H,1,3-4,9-10,15-17,19-20H2,(H,30,33)(H,31,34)/t23?,25-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide?

N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 569.75 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(benzenesulfonyl)morpholin-2-yl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11950863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).