4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

C29H49N5O5S2 — CID 139492943

IUPAC4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
SMILESC=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCOCC2)C1
InChIInChI=1S/C29H49N5O5S2/c1-26-23-33(40(35,36)29-13-11-28(12-14-29)30(2)3)17-7-15-31(25-27-9-5-4-6-10-27)16-8-18-34(24-26)41(37,38)32-19-21-39-22-20-32/h11-14,27H,1,4-10,15-25H2,2-3H3
InChIKeyYYHZSZGHYUDEGV-UHFFFAOYSA-N
MW611.88 g/mol
LogP2.85
Rot. Bonds7

About 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline

4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (PubChem CID 139492943) has the molecular formula C29H49N5O5S2 and a molecular weight of 611.88 g/mol. Its IUPAC name is 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
PubChem CID139492943
Molecular FormulaC29H49N5O5S2
Molecular Weight611.88 g/mol
Exact Mass611.32
IUPAC Name4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline
SMILESC=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCOCC2)C1
InChIInChI=1S/C29H49N5O5S2/c1-26-23-33(40(35,36)29-13-11-28(12-14-29)30(2)3)17-7-15-31(25-27-9-5-4-6-10-27)16-8-18-34(24-26)41(37,38)32-19-21-39-22-20-32/h11-14,27H,1,4-10,15-25H2,2-3H3
InChIKeyYYHZSZGHYUDEGV-UHFFFAOYSA-N
XLogP2.85
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.88
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline (CID 139492943) is 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is C=C1CN(S(=O)(=O)c2ccc(N(C)C)cc2)CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCOCC2)C1.
What is the InChIKey of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
The InChIKey is YYHZSZGHYUDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O5S2/c1-26-23-33(40(35,36)29-13-11-28(12-14-29)30(2)3)17-7-15-31(25-27-9-5-4-6-10-27)16-8-18-34(24-26)41(37,38)32-19-21-39-22-20-32/h11-14,27H,1,4-10,15-25H2,2-3H3.
What are the key properties of 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline?
4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline has a molecular weight of 611.88 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(cyclohexylmethyl)-3-methylidene-5-morpholin-4-ylsulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-N,N-dimethylaniline is sourced from PubChem (CID 139492943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).