4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide

C19H27N5O3S — CID 124892637

IUPAC4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H](n3nccn3)C2)cc1
InChIInChI=1S/C19H27N5O3S/c1-19(2,3)15-4-6-17(7-5-15)28(26,27)22-10-8-18(25)23-13-9-16(14-23)24-20-11-12-21-24/h4-7,11-12,16,22H,8-10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyUGZKLSWZURDYDZ-MRXNPFEDSA-N
MW405.52 g/mol
LogP1.72
Rot. Bonds6

About 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide

4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide (PubChem CID 124892637) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
PubChem CID124892637
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H](n3nccn3)C2)cc1
InChIInChI=1S/C19H27N5O3S/c1-19(2,3)15-4-6-17(7-5-15)28(26,27)22-10-8-18(25)23-13-9-16(14-23)24-20-11-12-21-24/h4-7,11-12,16,22H,8-10,13-14H2,1-3H3/t16-/m1/s1
InChIKeyUGZKLSWZURDYDZ-MRXNPFEDSA-N
XLogP1.72
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide (CID 124892637) is 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CC[C@@H](n3nccn3)C2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
The InChIKey is UGZKLSWZURDYDZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-19(2,3)15-4-6-17(7-5-15)28(26,27)22-10-8-18(25)23-13-9-16(14-23)24-20-11-12-21-24/h4-7,11-12,16,22H,8-10,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide?
4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide has a molecular weight of 405.52 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-oxo-3-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 124892637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).