4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide

C21H31N3O3S — CID 29342523

IUPAC4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
SMILESCn1cccc1[C@H](CNS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CCOCC1
InChIInChI=1S/C21H31N3O3S/c1-21(2,3)17-7-9-18(10-8-17)28(25,26)22-16-20(19-6-5-11-23(19)4)24-12-14-27-15-13-24/h5-11,20,22H,12-16H2,1-4H3/t20-/m0/s1
InChIKeyJGIUQQZDLMNWCF-FQEVSTJZSA-N
MW405.56 g/mol
LogP2.67
Rot. Bonds6

About 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide

4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide (PubChem CID 29342523) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
PubChem CID29342523
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
SMILESCn1cccc1[C@H](CNS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CCOCC1
InChIInChI=1S/C21H31N3O3S/c1-21(2,3)17-7-9-18(10-8-17)28(25,26)22-16-20(19-6-5-11-23(19)4)24-12-14-27-15-13-24/h5-11,20,22H,12-16H2,1-4H3/t20-/m0/s1
InChIKeyJGIUQQZDLMNWCF-FQEVSTJZSA-N
XLogP2.67
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide (CID 29342523) is 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide is Cn1cccc1[C@H](CNS(=O)(=O)c1ccc(C(C)(C)C)cc1)N1CCOCC1.
What is the InChIKey of 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide?
The InChIKey is JGIUQQZDLMNWCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-21(2,3)17-7-9-18(10-8-17)28(25,26)22-16-20(19-6-5-11-23(19)4)24-12-14-27-15-13-24/h5-11,20,22H,12-16H2,1-4H3/t20-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide?
4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide has a molecular weight of 405.56 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzenesulfonamide is sourced from PubChem (CID 29342523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).