N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide

C22H30N4O4S — CID 11430747

IUPACN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H30N4O4S/c1-25(21(17-6-4-3-5-7-17)16-26-13-12-20(27)15-26)22(28)14-23-18-8-10-19(11-9-18)24-31(2,29)30/h3-11,20-21,23-24,27H,12-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyXNTWBVQHBKQHRL-LEWJYISDSA-N
MW446.57 g/mol
LogP1.74
Rot. Bonds9

About N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide

N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide (PubChem CID 11430747) has the molecular formula C22H30N4O4S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide
PubChem CID11430747
Molecular FormulaC22H30N4O4S
Molecular Weight446.57 g/mol
Exact Mass446.20
IUPAC NameN-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C22H30N4O4S/c1-25(21(17-6-4-3-5-7-17)16-26-13-12-20(27)15-26)22(28)14-23-18-8-10-19(11-9-18)24-31(2,29)30/h3-11,20-21,23-24,27H,12-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyXNTWBVQHBKQHRL-LEWJYISDSA-N
XLogP1.74
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide?
The IUPAC name of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide (CID 11430747) is N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide?
The canonical SMILES for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide is CN(C(=O)CNc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide?
The InChIKey is XNTWBVQHBKQHRL-LEWJYISDSA-N. The full InChI is InChI=1S/C22H30N4O4S/c1-25(21(17-6-4-3-5-7-17)16-26-13-12-20(27)15-26)22(28)14-23-18-8-10-19(11-9-18)24-31(2,29)30/h3-11,20-21,23-24,27H,12-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide?
N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide has a molecular weight of 446.57 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-2-[4-(methanesulfonamido)anilino]-N-methylacetamide is sourced from PubChem (CID 11430747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).