3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

C21H25NO3S2 — CID 91195002

IUPAC3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCC1CCOCC1)Sc1ccccc1CC2
InChIInChI=1S/C21H25NO3S2/c1-15-12-18-7-6-17-4-2-3-5-19(17)26-20(18)13-21(15)27(23,24)22-14-16-8-10-25-11-9-16/h2-5,12-13,16,22H,6-11,14H2,1H3
InChIKeyXAKULNOTZZLSMN-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.95
Rot. Bonds4

About 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide

3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (PubChem CID 91195002) has the molecular formula C21H25NO3S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
PubChem CID91195002
Molecular FormulaC21H25NO3S2
Molecular Weight403.57 g/mol
Exact Mass403.13
IUPAC Name3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCC1CCOCC1)Sc1ccccc1CC2
InChIInChI=1S/C21H25NO3S2/c1-15-12-18-7-6-17-4-2-3-5-19(17)26-20(18)13-21(15)27(23,24)22-14-16-8-10-25-11-9-16/h2-5,12-13,16,22H,6-11,14H2,1H3
InChIKeyXAKULNOTZZLSMN-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The IUPAC name of 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide (CID 91195002) is 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide.
What is the SMILES notation for 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The canonical SMILES for 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCC1CCOCC1)Sc1ccccc1CC2.
What is the InChIKey of 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
The InChIKey is XAKULNOTZZLSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3S2/c1-15-12-18-7-6-17-4-2-3-5-19(17)26-20(18)13-21(15)27(23,24)22-14-16-8-10-25-11-9-16/h2-5,12-13,16,22H,6-11,14H2,1H3.
What are the key properties of 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide?
3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide has a molecular weight of 403.57 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(oxan-4-ylmethyl)-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide is sourced from PubChem (CID 91195002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).