(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate

C31H40N4O7S2 — CID 3006654

About (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate

(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate (PubChem CID 3006654) has the molecular formula C31H40N4O7S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
• PubChem CID: 3006654
• Molecular Formula: C31H40N4O7S2
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.23
• IUPAC Name: (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
• SMILES: CN(C[C@@](C)(CCN1CCC(N(CCO)C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)c1ccsc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H40N4O7S2/c1-31(26-14-21-43-23-26,24-32(2)44(40,41)29-6-4-3-5-7-29)15-18-33-16-12-27(13-17-33)34(19-20-36)30(37)42-22-25-8-10-28(11-9-25)35(38)39/h3-11,14,21,23,27,36H,12-13,15-20,22,24H2,1-2H3/t31-/m1/s1
• InChIKey: PETCVLQGJOSIIL-WJOKGBTCSA-N
• XLogP: 4.72
• TPSA: 133.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate (CID 3006654) is (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate is CN(C[C@@](C)(CCN1CCC(N(CCO)C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)c1ccsc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

The InChIKey is PETCVLQGJOSIIL-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H40N4O7S2/c1-31(26-14-21-43-23-26,24-32(2)44(40,41)29-6-4-3-5-7-29)15-18-33-16-12-27(13-17-33)34(19-20-36)30(37)42-22-25-8-10-28(11-9-25)35(38)39/h3-11,14,21,23,27,36H,12-13,15-20,22,24H2,1-2H3/t31-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate?

(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 644.82 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 3006654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).