N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide

C21H30N2OS — CID 70939371

IUPACN-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide
SMILESCCCCc1ccc(NCc2ccc(NS(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H30N2OS/c1-5-6-7-17-8-12-19(13-9-17)22-16-18-10-14-20(15-11-18)23-25(24)21(2,3)4/h8-15,22-23H,5-7,16H2,1-4H3
InChIKeyIPASBOWWDKNGTR-UHFFFAOYSA-N
MW358.55 g/mol
LogP5.52
Rot. Bonds8

About N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide

N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide (PubChem CID 70939371) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide
PubChem CID70939371
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC NameN-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide
SMILESCCCCc1ccc(NCc2ccc(NS(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H30N2OS/c1-5-6-7-17-8-12-19(13-9-17)22-16-18-10-14-20(15-11-18)23-25(24)21(2,3)4/h8-15,22-23H,5-7,16H2,1-4H3
InChIKeyIPASBOWWDKNGTR-UHFFFAOYSA-N
XLogP5.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
N-[4-[(4-butylphenyl)methylamino]phenyl]propane-2-sulfonamide
CID 24850159
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
CID 28932398
4-butyl-N-[(6-methyl-3-pyridinyl)methyl]aniline
CID 104749224
2-methyl-N-(4-methylphenyl)propane-2-sulfinamide
CID 76528798
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
1-N-[(4-pentylphenyl)methyl]-4-N-prop-1-en-2-ylbenzene-1,4-diamine
CID 138455661
4-butyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102880730
N-(2,2-dimethylpropyl)-4-pentylaniline
CID 63421535
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
4-[(4-butylanilino)methyl]pyridine-2-carbonitrile
CID 63880716

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide (CID 70939371) is N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide is CCCCc1ccc(NCc2ccc(NS(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide?
The InChIKey is IPASBOWWDKNGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-5-6-7-17-8-12-19(13-9-17)22-16-18-10-14-20(15-11-18)23-25(24)21(2,3)4/h8-15,22-23H,5-7,16H2,1-4H3.
What are the key properties of N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide?
N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide has a molecular weight of 358.55 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butylanilino)methyl]phenyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 70939371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).