N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine

C23H25NO4S2 — CID 3787955

IUPACN,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine
SMILESCc1ccc(S(=O)(=O)CN(Cc2ccccc2)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25NO4S2/c1-19-8-12-22(13-9-19)29(25,26)17-24(16-21-6-4-3-5-7-21)18-30(27,28)23-14-10-20(2)11-15-23/h3-15H,16-18H2,1-2H3
InChIKeyKQKVTPWQOSNHBI-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.97
Rot. Bonds8

About N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine

N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine (PubChem CID 3787955) has the molecular formula C23H25NO4S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine
PubChem CID3787955
Molecular FormulaC23H25NO4S2
Molecular Weight443.59 g/mol
Exact Mass443.12
IUPAC NameN,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine
SMILESCc1ccc(S(=O)(=O)CN(Cc2ccccc2)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H25NO4S2/c1-19-8-12-22(13-9-19)29(25,26)17-24(16-21-6-4-3-5-7-21)18-30(27,28)23-14-10-20(2)11-15-23/h3-15H,16-18H2,1-2H3
InChIKeyKQKVTPWQOSNHBI-UHFFFAOYSA-N
XLogP3.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine?
The IUPAC name of N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine (CID 3787955) is N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine.
What is the SMILES notation for N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine?
The canonical SMILES for N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine is Cc1ccc(S(=O)(=O)CN(Cc2ccccc2)CS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine?
The InChIKey is KQKVTPWQOSNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S2/c1-19-8-12-22(13-9-19)29(25,26)17-24(16-21-6-4-3-5-7-21)18-30(27,28)23-14-10-20(2)11-15-23/h3-15H,16-18H2,1-2H3.
What are the key properties of N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine?
N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine has a molecular weight of 443.59 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methylphenyl)sulfonylmethyl]-1-phenylmethanamine is sourced from PubChem (CID 3787955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).