N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide

C28H35N5O4S — CID 11512178

IUPACN-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCN1CCN(c2ccc(N)cc2)C1=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H35N5O4S/c1-28(2,15-16-32-17-18-33(27(32)35)24-13-11-22(29)12-14-24)30-20-26(34)21-7-6-8-23(19-21)31-38(36,37)25-9-4-3-5-10-25/h3-14,19,26,30-31,34H,15-18,20,29H2,1-2H3/t26-/m0/s1
InChIKeyDJUJCRDBSZVIOF-SANMLTNESA-N
MW537.69 g/mol
LogP3.80
Rot. Bonds11

About N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide

N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide (PubChem CID 11512178) has the molecular formula C28H35N5O4S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
PubChem CID11512178
Molecular FormulaC28H35N5O4S
Molecular Weight537.69 g/mol
Exact Mass537.24
IUPAC NameN-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide
SMILESCC(C)(CCN1CCN(c2ccc(N)cc2)C1=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H35N5O4S/c1-28(2,15-16-32-17-18-33(27(32)35)24-13-11-22(29)12-14-24)30-20-26(34)21-7-6-8-23(19-21)31-38(36,37)25-9-4-3-5-10-25/h3-14,19,26,30-31,34H,15-18,20,29H2,1-2H3/t26-/m0/s1
InChIKeyDJUJCRDBSZVIOF-SANMLTNESA-N
XLogP3.80
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide (CID 11512178) is N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide is CC(C)(CCN1CCN(c2ccc(N)cc2)C1=O)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
The InChIKey is DJUJCRDBSZVIOF-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N5O4S/c1-28(2,15-16-32-17-18-33(27(32)35)24-13-11-22(29)12-14-24)30-20-26(34)21-7-6-8-23(19-21)31-38(36,37)25-9-4-3-5-10-25/h3-14,19,26,30-31,34H,15-18,20,29H2,1-2H3/t26-/m0/s1.
What are the key properties of N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide?
N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-2-[[4-[3-(4-aminophenyl)-2-oxoimidazolidin-1-yl]-2-methylbutan-2-yl]amino]-1-hydroxyethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11512178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).