N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

About N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 59272160) has the molecular formula C27H38ClN3O6S and a molecular weight of 568.14 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID	59272160
Molecular Formula	C27H38ClN3O6S
Molecular Weight	568.14 g/mol
Exact Mass	567.22
IUPAC Name	N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2cccc(Cl)c2)C(C)C)ccc1OC
InChI	InChI=1S/C27H38ClN3O6S/c1-19(2)31(27(32)21-9-10-25(36-4)26(14-21)37-12-6-11-35-3)17-22-15-29-16-24(22)30-38(33,34)18-20-7-5-8-23(28)13-20/h5,7-10,13-14,19,22,24,29-30H,6,11-12,15-18H2,1-4H3/t22-,24+/m0/s1
InChIKey	QBFIKGAEVHFEOL-LADGPHEKSA-N
XLogP	3.32
TPSA	106.20 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.14
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 59272160) is N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2NS(=O)(=O)Cc2cccc(Cl)c2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is QBFIKGAEVHFEOL-LADGPHEKSA-N. The full InChI is InChI=1S/C27H38ClN3O6S/c1-19(2)31(27(32)21-9-10-25(36-4)26(14-21)37-12-6-11-35-3)17-22-15-29-16-24(22)30-38(33,34)18-20-7-5-8-23(28)13-20/h5,7-10,13-14,19,22,24,29-30H,6,11-12,15-18H2,1-4H3/t22-,24+/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 568.14 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[(3-chlorophenyl)methylsulfonylamino]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 59272160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).