N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide

C30H35N3O5S2 — CID 54638027

About N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide

N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide (PubChem CID 54638027) has the molecular formula C30H35N3O5S2 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide.

Molecular Properties

• Compound Name: N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide
• PubChem CID: 54638027
• Molecular Formula: C30H35N3O5S2
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.20
• IUPAC Name: N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccsc1
• InChI: InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27+/m1/s1
• InChIKey: XFTZCOPLMXQWPM-GNMOFYLKSA-N
• XLogP: 4.59
• TPSA: 92.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide?

The IUPAC name of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide (CID 54638027) is N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide.

What is the SMILES notation for N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide?

The canonical SMILES for N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)S(=O)(=O)c1ccsc1.

What is the InChIKey of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide?

The InChIKey is XFTZCOPLMXQWPM-GNMOFYLKSA-N. The full InChI is InChI=1S/C30H35N3O5S2/c1-20-15-33(21(2)17-34)30(35)29-28(25-11-7-8-12-26(25)32(29)4)24-10-6-5-9-22(24)18-38-27(20)16-31(3)40(36,37)23-13-14-39-19-23/h5-14,19-21,27,34H,15-18H2,1-4H3/t20-,21-,27+/m1/s1.

What are the key properties of N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide?

N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide has a molecular weight of 581.76 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(10R,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N-methylthiophene-3-sulfonamide is sourced from PubChem (CID 54638027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).