N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide

About N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide

N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide (PubChem CID 171608098) has the molecular formula C21H30N5O5S+ and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide.

Molecular Properties

Compound Name	N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide
PubChem CID	171608098
Molecular Formula	C21H30N5O5S+
Molecular Weight	464.57 g/mol
Exact Mass	464.20
IUPAC Name	N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide
SMILES	CS(=O)(=O)N[C@H]1CCCN2C(=O)COc3nc4[n+](cc3C3CCC(CC3)OCC12)=CCN=4
InChI	InChI=1S/C21H30N5O5S/c1-32(28,29)24-17-3-2-9-26-18(17)12-30-15-6-4-14(5-7-15)16-11-25-10-8-22-21(25)23-20(16)31-13-19(26)27/h10-11,14-15,17-18,24H,2-9,12-13H2,1H3/q+1/t14?,15?,17-,18?/m0/s1
InChIKey	JYNFSOOBUNBICA-OQJBAJDCSA-N
XLogP	-0.64
TPSA	116.09 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	2
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide?

The IUPAC name of N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide (CID 171608098) is N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide.

What is the SMILES notation for N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide?

The canonical SMILES for N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCCN2C(=O)COc3nc4[n+](cc3C3CCC(CC3)OCC12)=CCN=4.

What is the InChIKey of N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide?

The InChIKey is JYNFSOOBUNBICA-OQJBAJDCSA-N. The full InChI is InChI=1S/C21H30N5O5S/c1-32(28,29)24-17-3-2-9-26-18(17)12-30-15-6-4-14(5-7-15)16-11-25-10-8-22-21(25)23-20(16)31-13-19(26)27/h10-11,14-15,17-18,24H,2-9,12-13H2,1H3/q+1/t14?,15?,17-,18?/m0/s1.

What are the key properties of N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide?

N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide has a molecular weight of 464.57 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(18S)-13-oxo-11,21-dioxa-7,9,14-triaza-4-azoniapentacyclo[20.2.2.02,10.04,8.014,19]hexacosa-2,4,7,9-tetraen-18-yl]methanesulfonamide is sourced from PubChem (CID 171608098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).