N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine

C27H29FN4O3S — CID 72947377

IUPACN-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine
SMILESCC(C)c1ccc(CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C27H29FN4O3S/c1-18(2)20-10-8-19(9-11-20)17-35-26-16-32(36(33,34)22-6-4-3-5-7-22)15-25(26)31-27-29-23-13-12-21(28)14-24(23)30-27/h3-14,18,25-26H,15-17H2,1-2H3,(H2,29,30,31)/t25-,26-/m0/s1
InChIKeyMLCCBLUSPKCWEX-UIOOFZCWSA-N
MW508.62 g/mol
LogP4.90
Rot. Bonds8

About N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine

N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine (PubChem CID 72947377) has the molecular formula C27H29FN4O3S and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine
PubChem CID72947377
Molecular FormulaC27H29FN4O3S
Molecular Weight508.62 g/mol
Exact Mass508.19
IUPAC NameN-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine
SMILESCC(C)c1ccc(CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1
InChIInChI=1S/C27H29FN4O3S/c1-18(2)20-10-8-19(9-11-20)17-35-26-16-32(36(33,34)22-6-4-3-5-7-22)15-25(26)31-27-29-23-13-12-21(28)14-24(23)30-27/h3-14,18,25-26H,15-17H2,1-2H3,(H2,29,30,31)/t25-,26-/m0/s1
InChIKeyMLCCBLUSPKCWEX-UIOOFZCWSA-N
XLogP4.90
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine?
The IUPAC name of N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine (CID 72947377) is N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine is CC(C)c1ccc(CO[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1.
What is the InChIKey of N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine?
The InChIKey is MLCCBLUSPKCWEX-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H29FN4O3S/c1-18(2)20-10-8-19(9-11-20)17-35-26-16-32(36(33,34)22-6-4-3-5-7-22)15-25(26)31-27-29-23-13-12-21(28)14-24(23)30-27/h3-14,18,25-26H,15-17H2,1-2H3,(H2,29,30,31)/t25-,26-/m0/s1.
What are the key properties of N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine?
N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine has a molecular weight of 508.62 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-(benzenesulfonyl)-4-[(4-propan-2-ylphenyl)methoxy]pyrrolidin-3-yl]-6-fluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 72947377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).